#------------------------------------------------------------------------------ #$Date: 2016-11-07 13:54:16 +0200 (Mon, 07 Nov 2016) $ #$Revision: 1598 $ #$URL: svn://localhost/tcod/cif/10/00/00/10000007.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_10000007 loop_ _publ_author_name 'Andrius Merkys' _publ_section_title ; Relaxation of COD entry 1010419 using Quantum ESPRESSO and SSSP ; _journal_name_full 'Personal communication to TCOD' _journal_year 2016 _chemical_formula_sum 'Na O3 W' _space_group_IT_number 221 _symmetry_Int_Tables_number 221 _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _audit_creation_method 'AiiDA version 0.7.0' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 3.88608446555 _cell_length_b 3.88608446555 _cell_length_c 3.88608446555 _cod_data_source_file deposit.cif _cod_data_source_block 10000007 _cod_depositor_comments 'Redepositing after a single-CPU, single-MPI thread relaxation with SSSP' _cod_original_sg_symbol_H-M Pm-3m _tcod_database_code 10000007 _tcod_software_executable_path /home/aiida/espresso-5.1/bin/pw.x _tcod_software_package 'Quantum ESPRESSO' _tcod_total_energy -4775.47075556 _dft_BZ_integration_grid_shift_X 0.0 _dft_BZ_integration_grid_shift_Y 0.0 _dft_BZ_integration_grid_shift_Z 0.0 _dft_BZ_integration_grid_X 4 _dft_BZ_integration_grid_Y 4 _dft_BZ_integration_grid_Z 4 _dft_BZ_integration_smearing_method Marzari-Vanderbilt _dft_fermi_energy 11.1209834261 _dft_kinetic_energy_cutoff_charge_density 4898.04902111 _dft_kinetic_energy_cutoff_EEX 4898.04902111 _dft_kinetic_energy_cutoff_wavefunctions 612.256127638 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -y,x,z y,-x,-z -x,-y,z x,y,-z y,-x,z -y,x,-z x,-y,-z -x,y,z -y,-x,-z y,x,z -x,y,-z x,-y,z y,x,-z -y,-x,z z,x,y -z,-x,-y z,-y,x -z,y,-x z,-x,-y -z,x,y z,y,-x -z,-y,x -z,x,-y z,-x,y -z,-y,-x z,y,x -z,-x,y z,x,-y -z,y,x z,-y,-x y,z,x -y,-z,-x x,z,-y -x,-z,y -y,z,-x y,-z,x -x,z,y x,-z,-y -y,-z,x y,z,-x -x,-z,-y x,z,y y,-z,-x -y,z,x x,-z,y -x,z,-y loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol Na1 0.0 0.0 0.0 Na W1 0.5 0.5 0.5 W O1 0.5 0.5 0.0 O loop_ _audit_conform_dict_location _audit_conform_dict_name _audit_conform_dict_version http://www.crystallography.net/tcod/cif/dictionaries/cif_tcod.dic cif_tcod.dic 0.008 http://www.crystallography.net/tcod/cif/dictionaries/cif_dft.dic cif_dft.dic 0.008 loop_ _tcod_computation_step _tcod_computation_command _tcod_computation_reference_uuid _tcod_computation_environment _tcod_computation_stdout _tcod_computation_stderr 0 'cd 0; ./_aiidasubmit.sh' 9617256e-0dd4-4733-a81c-7cf9cfe48272 ; ; ; ; ; ; 1 'cd 1; ./_aiidasubmit.sh' 111c6b57-f467-403d-812a-3e33cbbb6141 ; ; ; ; ;STOP 2 -------------------------------------------------------------------------- mpirun noticed that the job aborted, but has no info as to the process that caused that situation. -------------------------------------------------------------------------- ; loop_ _tcod_content_encoding_id _tcod_content_encoding_layer_id _tcod_content_encoding_layer_type quoted-printable 1 quoted-printable base64 1 base64 loop_ _tcod_file_id _tcod_file_name _tcod_file_md5sum _tcod_file_sha1sum _tcod_file_URI _tcod_file_role _tcod_file_contents _tcod_file_content_encoding 0 0/ . . ? ? . . 1 0/aiidainline.py 8ada4584019619cac5391a486a91e621 33853762ad4ddff65c5c7fada4d63432527deee5 ? input ;#!/usr/bin/env runaiida # -*- coding: utf-8 -*- # -*- coding: utf-8 -*- from aiida.orm.data.singlefile import SinglefileData from aiida.orm.calculation.inline import optional_inline __copyright__ = u"Copyright (c), This file is part of the AiiDA platform. For further information please visit http://www.aiida.net/.. All rights reserved." __license__ = "MIT license, see LICENSE.txt file" __version__ = "0.6.0" __authors__ = "The AiiDA team." ase_loops = { '_atom_site': [ '_atom_site_label', '_atom_site_occupancy', '_atom_site_fract_x', '_atom_site_fract_y', '_atom_site_fract_z', '_atom_site_adp_type', '_atom_site_thermal_displace_type', '_atom_site_B_iso_or_equiv', '_atom_site_U_iso_or_equiv', '_atom_site_B_equiv_geom_mean', '_atom_site_U_equiv_geom_mean', '_atom_site_type_symbol', ] } symmetry_tags = [ '_symmetry_equiv_pos_site_id', '_symmetry_equiv_pos_as_xyz', '_symmetry_Int_Tables_number', '_symmetry_space_group_name_H-M', '_symmetry_space_group_name_Hall', '_space_group_symop_id', '_space_group_symop_operation_xyz', '_space_group_symop_sg_id', '_space_group_id', '_space_group_IT_number', '_space_group_name_H-M_alt', '_space_group_name_Hall', ] def has_pycifrw(): """ :return: True if the PyCifRW module can be imported, False otherwise. """ try: import CifFile except ImportError: return False return True def symop_string_from_symop_matrix_tr(matrix, tr=[0, 0, 0], eps=0): """ Construct a CIF representation of symmetry operator plus translation. See International Tables for Crystallography Vol. A. (2002) for definition. :param matrix: 3x3 matrix, representing the symmetry operator :param tr: translation vector of length 3 (default [0, 0, 0]) :param eps: epsilon parameter for fuzzy comparison x == 0 :return: CIF representation of symmetry operator """ import re axes = [ "x", "y", "z" ] parts = ["", "", ""] for i in range(0, 3): for j in range(0, 3): sign = None if matrix[i][j] > eps: sign = "+" elif matrix[i][j] < -eps: sign = "-" if sign: parts[i] = format("{}{}{}".format(parts[i],sign,axes[j])) if tr[i] < -eps or tr[i] > eps: sign = "+" if tr[i] < -eps: sign = "-" parts[i] = format("{}{}{}".format(parts[i],sign,abs(tr[i]))) parts[i] = re.sub('^\+', '', parts[i]) return ",".join(parts) @optional_inline def _get_aiida_structure_ase_inline(cif=None, parameters=None): """ Creates :py:class:`aiida.orm.data.structure.StructureData` using ASE. .. note:: unable to correctly import structures of alloys. .. note:: requires ASE module. """ from aiida.orm.data.structure import StructureData kwargs = {} if parameters is not None: kwargs = parameters.get_dict() return {'structure': StructureData(ase=cif.get_ase(**kwargs))} @optional_inline def _get_aiida_structure_pymatgen_inline(cif=None, parameters=None): """ Creates :py:class:`aiida.orm.data.structure.StructureData` using pymatgen. .. note:: requires pymatgen module. """ from pymatgen.io.cifio import CifParser from aiida.orm.data.structure import StructureData kwargs = {} if parameters is not None: kwargs = parameters.get_dict() kwargs['primitive'] = kwargs.pop('primitive_cell', False) parser = CifParser(cif.get_file_abs_path()) try: struct = parser.get_structures(**kwargs)[0] return {'structure': StructureData(pymatgen_structure=struct)} except IndexError: raise ValueError("pymatgen failed to provide a structure from the cif file") def cif_from_ase(ase, full_occupancies=False, add_fake_biso=False): """ Construct a CIF datablock from the ASE structure. The code is taken from https://wiki.fysik.dtu.dk/ase/epydoc/ase.io.cif-pysrc.html#write_cif, as the original ASE code contains a bug in printing the Hermann-Mauguin symmetry space group symbol. :param ase: ASE "images" :return: array of CIF datablocks """ from numpy import arccos, pi, dot from numpy.linalg import norm if not isinstance(ase, (list, tuple)): ase = [ase] datablocks = [] for i, atoms in enumerate(ase): datablock = dict() cell = atoms.cell a = norm(cell[0]) b = norm(cell[1]) c = norm(cell[2]) alpha = arccos(dot(cell[1], cell[2]) / (b * c)) * 180. / pi beta = arccos(dot(cell[0], cell[2]) / (a * c)) * 180. / pi gamma = arccos(dot(cell[0], cell[1]) / (a * b)) * 180. / pi datablock['_cell_length_a'] = str(a) datablock['_cell_length_b'] = str(b) datablock['_cell_length_c'] = str(c) datablock['_cell_angle_alpha'] = str(alpha) datablock['_cell_angle_beta'] = str(beta) datablock['_cell_angle_gamma'] = str(gamma) if atoms.pbc.all(): datablock['_symmetry_space_group_name_H-M'] = 'P 1' datablock['_symmetry_int_tables_number'] = str(1) datablock['_symmetry_equiv_pos_as_xyz'] = ['x, y, z'] datablock['_atom_site_label'] = [] datablock['_atom_site_fract_x'] = [] datablock['_atom_site_fract_y'] = [] datablock['_atom_site_fract_z'] = [] datablock['_atom_site_type_symbol'] = [] if full_occupancies: datablock['_atom_site_occupancy'] = [] if add_fake_biso: datablock['_atom_site_thermal_displace_type'] = [] datablock['_atom_site_B_iso_or_equiv'] = [] scaled = atoms.get_scaled_positions() no = {} for i, atom in enumerate(atoms): symbol = atom.symbol if symbol in no: no[symbol] += 1 else: no[symbol] = 1 datablock['_atom_site_label'].append(symbol + str(no[symbol])) datablock['_atom_site_fract_x'].append(str(scaled[i][0])) datablock['_atom_site_fract_y'].append(str(scaled[i][1])) datablock['_atom_site_fract_z'].append(str(scaled[i][2])) datablock['_atom_site_type_symbol'].append(symbol) if full_occupancies: datablock['_atom_site_occupancy'].append(str(1.0)) if add_fake_biso: datablock['_atom_site_thermal_displace_type'].append('Biso') datablock['_atom_site_B_iso_or_equiv'].append(str(1.0)) datablocks.append(datablock) return datablocks def pycifrw_from_cif(datablocks, loops=dict(), names=None): """ Constructs PyCifRW's CifFile from an array of CIF datablocks. :param datablocks: an array of CIF datablocks :param loops: optional list of lists of CIF tag loops. :param names: optional list of datablock names :return: CifFile """ import CifFile cif = CifFile.CifFile() if names and len(names) < len(datablocks): raise ValueError("Not enough names supplied for " "datablocks: {} (names) < " "{} (datablocks)".format(len(names), len(datablocks))) for i,values in enumerate(datablocks): name = str(i) if names: name = names[i] cif.NewBlock(name) datablock = cif[name] for loopname in loops.keys(): loopdata = ([[]], [[]]) row_size = None for tag in loops[loopname]: if tag in values: tag_values = values.pop(tag) if not isinstance(tag_values, list): tag_values = [tag_values] if row_size is None: row_size = len(tag_values) elif row_size != len(tag_values): raise ValueError("Number of values for tag " "'{}' is different from " "the others in the same " "loop".format(tag)) loopdata[0][0].append(tag) loopdata[1][0].append(tag_values) if row_size is not None and row_size > 0: datablock.AddCifItem(loopdata) for tag in sorted(values.keys()): datablock[tag] = values[tag] return cif @optional_inline def refine_inline(node): """ Refine (reduce) the cell of :py:class:`aiida.orm.data.cif.CifData`, find and remove symmetrically equivalent atoms. :param node: a :py:class:`aiida.orm.data.cif.CifData` instance. :return: dict with :py:class:`aiida.orm.data.cif.CifData` .. note:: can be used as inline calculation. """ from aiida.orm.data.structure import StructureData, ase_refine_cell if len(node.values.keys()) > 1: raise ValueError("CifData seems to contain more than one data " "block -- multiblock CIF files are not " "supported yet") name = node.values.keys()[0] original_atoms = node.get_ase(index=None) if len(original_atoms) > 1: raise ValueError("CifData seems to contain more than one crystal " "structure -- such refinement is not supported " "yet") original_atoms = original_atoms[0] refined_atoms, symmetry = ase_refine_cell(original_atoms) cif = CifData(ase=refined_atoms) cif.values.dictionary[name] = cif.values.dictionary.pop(str(0)) # Remove all existing symmetry tags before overwriting: for tag in symmetry_tags: cif.values[name].RemoveCifItem(tag) cif.values[name]['_symmetry_space_group_name_H-M'] = symmetry['hm'] cif.values[name]['_symmetry_space_group_name_Hall'] = symmetry['hall'] cif.values[name]['_symmetry_Int_Tables_number'] = symmetry['tables'] cif.values[name]['_symmetry_equiv_pos_as_xyz'] = \ [ symop_string_from_symop_matrix_tr(symmetry['rotations'][i], symmetry['translations'][i]) for i in range(0, len(symmetry['rotations'])) ] # Summary formula has to be calculated from non-reduced set of atoms. cif.values[name]['_chemical_formula_sum'] = \ StructureData(ase=original_atoms).get_formula(mode='hill', separator=' ') # If the number of reduced atoms multiplies the number of non-reduced # atoms, the new Z value can be calculated. if '_cell_formula_units_Z' in node.values[name].keys(): old_Z = node.values[name]['_cell_formula_units_Z'] if len(original_atoms) % len(refined_atoms): new_Z = old_Z * len(original_atoms) / len(refined_atoms) cif.values[name]['_cell_formula_units_Z'] = new_Z return {'cif': cif} def parse_formula(formula): """ Parses the Hill formulae, written with spaces for separators. """ import re contents = {} for part in re.split('\s+', formula): m = re.match('(\D+)([\.\d]+)?', part) specie = m.group(1) quantity = m.group(2) if quantity is None: quantity = 1 else: if re.match('^\d+$', quantity): quantity = int(quantity) else: quantity = float(quantity) contents[specie] = quantity return contents class CifData(SinglefileData): """ Wrapper for Crystallographic Interchange File (CIF) .. note:: the file (physical) is held as the authoritative source of information, so all conversions are done through the physical file: when setting ``ase`` or ``values``, a physical CIF file is generated first, the values are updated from the physical CIF file. """ _set_incompatibilities = [("ase", "file"), ("ase", "values"), ("file", "values")] @classmethod def from_md5(cls, md5): """ Return a list of all CIF files that match a given MD5 hash. .. note:: the hash has to be stored in a ``_md5`` attribute, otherwise the CIF file will not be found. """ queryset = cls.query(dbattributes__key='md5', dbattributes__tval=md5) return list(queryset) @classmethod def get_or_create(cls, filename, use_first=False, store_cif=True): """ Pass the same parameter of the init; if a file with the same md5 is found, that CifData is returned. :param filename: an absolute filename on disk :param use_first: if False (default), raise an exception if more than \ one CIF file is found.\ If it is True, instead, use the first available CIF file. :param bool store_cif: If false, the CifData objects are not stored in the database. default=True. :return (cif, created): where cif is the CifData object, and create is either\ True if the object was created, or False if the object was retrieved\ from the DB. """ import aiida.common.utils import os from aiida.common.exceptions import ParsingError if not os.path.abspath(filename): raise ValueError("filename must be an absolute path") md5 = aiida.common.utils.md5_file(filename) cifs = cls.from_md5(md5) if len(cifs) == 0: if store_cif: instance = cls(file=filename).store() return (instance, True) else: instance = cls(file=filename) return (instance, True) else: if len(cifs) > 1: if use_first: return (cifs[0], False) else: raise ValueError("More than one copy of a CIF file " "with the same MD5 has been found in " "the DB. pks={}".format( ",".join([str(i.pk) for i in cifs]))) else: return (cifs[0], False) def _get_aiida_structure(self, converter='ase', store=False, **kwargs): """ Creates :py:class:`aiida.orm.data.structure.StructureData`. :param converter: specify the converter. Default 'ase'. :param store: if True, intermediate calculation gets stored in the AiiDA database for record. Default False. :param primitive_cell: if True, primitive cell is returned, conventional cell if False. Default False. :return: :py:class:`aiida.orm.data.structure.StructureData` node. """ from aiida.orm.data.parameter import ParameterData import cif # This same module param = ParameterData(dict=kwargs) try: conv_f = getattr(cif, '_get_aiida_structure_{}_inline'.format(converter)) except AttributeError: raise ValueError("No such converter '{}' available".format(converter)) ret_dict = conv_f(cif=self, parameters=param, store=store) return ret_dict['structure'] @property def ase(self): """ ASE object, representing the CIF. .. note:: requires ASE module. """ if self._ase is None: self._ase = self.get_ase() return self._ase def get_ase(self, **kwargs): """ Returns ASE object, representing the CIF. This function differs from the property ``ase`` by the possibility to pass the keyworded arguments (kwargs) to ase.io.cif.read_cif(). .. note:: requires ASE module. """ if not kwargs and self._ase: return self.ase else: from ase.io.cif import read_cif return read_cif(self._get_folder_pathsubfolder.open(self.filename), **kwargs) def set_ase(self, aseatoms): import tempfile cif = cif_from_ase(aseatoms) with tempfile.NamedTemporaryFile() as f: f.write(pycifrw_from_cif(cif, loops=ase_loops).WriteOut()) f.flush() self.set_file(f.name) @ase.setter def ase(self, aseatoms): self.set_ase(aseatoms) @property def values(self): """ PyCifRW structure, representing the CIF datablocks. .. note:: requires PyCifRW module. """ if self._values is None: import CifFile self._values = CifFile.ReadCif(self.get_file_abs_path()) return self._values def set_values(self, values): import tempfile with tempfile.NamedTemporaryFile() as f: f.write(values.WriteOut()) f.flush() self.set_file(f.name) @values.setter def values(self, values): self.set_values(values) def __init__(self, **kwargs): """ Initialises an instance of CifData. """ super(CifData, self).__init__(**kwargs) self._values = None self._ase = None def store(self, *args, **kwargs): """ Store the node. """ self._set_attr('md5', self.generate_md5()) return super(CifData, self).store(*args, **kwargs) def set_file(self, filename): """ Set the file. If the source is set and the MD5 checksum of new file is different from the source, the source has to be deleted. """ super(CifData, self).set_file(filename) md5sum = self.generate_md5() if isinstance(self.source, dict) and \ self.source.get('source_md5', None) is not None and \ self.source['source_md5'] != md5sum: self.source = {} self._set_attr('md5', md5sum) self._values = None self._ase = None self._set_attr('formulae', self.get_formulae()) self._set_attr('spacegroup_numbers', self.get_spacegroup_numbers()) def get_formulae(self, mode='sum'): """ Get the formula. """ formula_tag = "_chemical_formula_{}".format(mode) formulae = [] for datablock in self.values.keys(): formula = None if formula_tag in self.values[datablock].keys(): formula = self.values[datablock][formula_tag] formulae.append(formula) return formulae def get_spacegroup_numbers(self): """ Get the spacegroup international number. """ spg_tags = ["_space_group.it_number", "_space_group_it_number", "_symmetry_int_tables_number"] spacegroup_numbers = [] for datablock in self.values.keys(): spacegroup_number = None correct_tags = [tag for tag in spg_tags if tag in self.values[datablock].keys()] if correct_tags: try: spacegroup_number = int(self.values[datablock][correct_tags[0]]) except ValueError: pass spacegroup_numbers.append(spacegroup_number) return spacegroup_numbers def has_partial_occupancies(self): """ Check if there are float values in the atom occupancies. :return: True if there are partial occupancies, False otherwise. """ # precision epsilon = 1e-6 tag = "_atom_site_occupancy" partial_occupancies = False for datablock in self.values.keys(): if tag in self.values[datablock].keys(): for site in self.values[datablock][tag]: # find the float number in the string bracket = site.find('(') if bracket == -1: # no bracket found if abs(float(site)-1) > epsilon: partial_occupancies = True else: # bracket, cut string if abs(float(site[0:bracket])-1)> epsilon: partial_occupancies = True return partial_occupancies def has_attached_hydrogens(self): """ Check if there are hydrogens without coordinates, specified as attached to the atoms of the structure. :return: True if there are attached hydrogens, False otherwise. """ tag = '_atom_site_attached_hydrogens' for datablock in self.values.keys(): if tag in self.values[datablock].keys(): for value in self.values[datablock][tag]: if value != '.' and value != '?' and value != '0': return True return False def generate_md5(self): """ Generate MD5 hash of the file's contents on-the-fly. """ import aiida.common.utils from aiida.common.exceptions import ValidationError abspath = self.get_file_abs_path() if not abspath: raise ValidationError("No valid CIF was passed!") return aiida.common.utils.md5_file(abspath) def _prepare_cif(self): """ Write the given CIF file to a string of format CIF. """ # If values have been changed and node is not stored, # the file is updated. if self._values and not self.is_stored: self.values = self._values with self._get_folder_pathsubfolder.open(self.filename) as f: return f.read() def _prepare_tcod(self, **kwargs): """ Write the given CIF to a string of format TCOD CIF. """ from aiida.tools.dbexporters.tcod import export_cif return export_cif(self,**kwargs) def _get_object_ase(self): """ Converts CifData to ase.Atoms :return: an ase.Atoms object """ return self.ase def _get_object_pycifrw(self): """ Converts CifData to PyCIFRW.CifFile :return: a PyCIFRW.CifFile object """ return self.values def _validate(self): """ Validate the structure. """ from aiida.common.exceptions import ValidationError super(CifData, self)._validate() try: attr_md5 = self.get_attr('md5') except AttributeError: raise ValidationError("attribute 'md5' not set.") md5 = self.generate_md5() if attr_md5 != md5: raise ValidationError("Attribute 'md5' says '{}' but '{}' was " "parsed instead.".format( attr_md5, md5)) for key, value in _get_aiida_structure_ase_inline( cif=load_node('da73d998-80e4-498d-91de-d453e28f3236'), parameters=load_node('e0c5cf0e-e311-4315-8579-b15141e4f98f') )[1].iteritems(): value.store() ; . 2 0/_aiidasubmit.sh ad2ffcf8eab9bc80ff0e0e1492515899 6f431bfb9bde6677919e97baa4308aa3902822c8 ? script ;#!/bin/bash verdi run aiidainline.py ; . 3 1/ . . ? ? . . 4 1/.aiida/ . . ? input . . 5 1/.aiida/calcinfo.json 328e30d0aad787408f2adabb5708ea8e 6b08092db6778d037add71d8a343d9ba8c4239fd ? input '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "uuid": "111c6b57-f467-403d-812a-3e33cbbb6141", "remote_symlink_list": [], "local_copy_list": [["/home/aiida/.aiida/repository/repository/node/63/75/220a-f725-4945-8727-8a3bfb79bbd3/path/na_pbesol_v1.uspp.F.UPF", "./pseudo/na_pbesol_v1.uspp.F.UPF"], ["/home/aiida/.aiida/repository/repository/node/02/1d/2b19-c749-4fcb-8918-e3ffc685b666/path/w_pbesol_v1.2.uspp.F.UPF", "./pseudo/w_pbesol_v1.2.uspp.F.UPF"], ["/home/aiida/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "cmdline_params": ["-in", "aiida.in"], "codes_info": [{"cmdline_params": ["mpirun", "-np", "1", "/home/aiida/espresso-5.1/bin/pw.x", "-in", "aiida.in"], "code_uuid": "f1227d49-4863-4741-b8d9-b7293f88580c", "stdout_name": "aiida.out"}], "remote_copy_list": []}' . 6 1/.aiida/job_tmpl.json 93e6773dc35bfbbfad57f68470e287d3 f054984d3fda57d2e7f9c2470200ddf4d98b6390 ? input '{"codes_run_mode": "SERIAL", "prepend_text": "", "import_sys_environment": true, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "max_wallclock_seconds": 600, "job_resource": {"num_cores_per_mpiproc": null, "num_cores_per_machine": null, "num_mpiprocs_per_machine": 1, "num_machines": 1}, "rerunnable": false, "codes_info": [{"cmdline_params": ["mpirun", "-np", "1", "/home/aiida/espresso-5.1/bin/pw.x", "-in", "aiida.in"], "code_uuid": "f1227d49-4863-4741-b8d9-b7293f88580c", "stdout_name": "aiida.out"}], "job_name": "aiida-4953"}' . 7 1/_aiidasubmit.sh 2c69d4c60c12a0bdaa30eaaeb7716a6b a4408194b926b15b5f510efc8686516fdaf3a4e1 ? script ;#!/bin/bash #PBS -r n #PBS -m n #PBS -N aiida-4953 #PBS -V #PBS -o _scheduler-stdout.txt #PBS -e _scheduler-stderr.txt #PBS -l walltime=00:10:00 #PBS -l select=1:mpiprocs=1 cd "$PBS_O_WORKDIR" 'mpirun' '-np' '1' '/home/aiida/espresso-5.1/bin/pw.x' '-in' 'aiida.in' > 'aiida.out' ; . 8 1/aiida.in 60d4a37717bade75096c294bada544ed e3f59c9086c64ff8b9bb1139e6bdcec06929546c ? input ;&CONTROL calculation = 'vc-relax' max_seconds = 600 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 1.0000000000d-02 ecutrho = 360 ecutwfc = 45 ibrav = 0 nat = 5 ntyp = 3 occupations = 'smearing' smearing = 'mv' / &ELECTRONS conv_thr = 1.0000000000d-10 / &IONS / &CELL / ATOMIC_SPECIES Na 22.98977 na_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF W 183.85 w_pbesol_v1.2.uspp.F.UPF ATOMIC_POSITIONS angstrom Na 0.0000000000 0.0000000000 0.0000000000 W 1.9250000000 1.9250000000 1.9250000000 O 1.9250000000 1.9250000000 0.0000000000 O 1.9250000000 0.0000000000 1.9250000000 O 0.0000000000 1.9250000000 1.9250000000 K_POINTS automatic 4 4 4 0 0 0 CELL_PARAMETERS angstrom 3.8500000000 0.0000000000 0.0000000000 0.0000000000 3.8500000000 0.0000000000 0.0000000000 0.0000000000 3.8500000000 ; . 9 1/out/ . . ? input . . 10 1/pseudo/ . . ? input . . 11 1/aiida.out 73ee4c550e59149e9aa3d4fb48184955 dff2313f0031bad49cd6c0853eb92bf88895d2f9 ? output ; Program PWSCF v.5.1 starts on 4Nov2016 at 16:43:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1513 757 241 44299 15659 2721 bravais-lattice index = 0 lattice parameter (alat) = 7.2754 a.u. unit-cell volume = 385.1047 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 41.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 360.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0) nstep = 50 celldm(1)= 7.275446 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Na read from file: ./pseudo/na_pbesol_v1.uspp.F.UPF MD5 check sum: 86b8afc3d821288aded3a771dc85b14b Pseudo is Ultrasoft, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 819 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.250 1.250 1.250 1.250 1.250 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for W read from file: ./pseudo/w_pbesol_v1.2.uspp.F.UPF MD5 check sum: 78d6efd6ad550bd5be97e9711072ceda Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 atomic species valence mass pseudopotential Na 9.00 22.98977 Na( 1.00) O 6.00 15.99940 O ( 1.00) W 14.00 183.85000 W ( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Na tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 W tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Na tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 W tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 44299 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 15659 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 1986, 25) NL pseudopotentials 2.36 Mb ( 1986, 78) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.34 Mb ( 44299) G-vector shells 0.34 Mb ( 44299) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.03 Mb ( 1986, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 78, 25) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.063448 starting charge 40.89325, renormalised to 41.00000 negative rho (up, down): 6.361E-02 0.000E+00 Starting wfc are 30 randomized atomic wfcs total cpu time spent up to now is 16.6 secs per-process dynamical memory: 46.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 6.432E-02 0.000E+00 total cpu time spent up to now is 21.2 secs total energy = -350.31854035 Ry Harris-Foulkes estimate = -351.32861304 Ry estimated scf accuracy < 1.29577864 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-03, avg # of iterations = 3.2 negative rho (up, down): 6.669E-02 0.000E+00 total cpu time spent up to now is 27.1 secs total energy = -350.28412665 Ry Harris-Foulkes estimate = -351.69524296 Ry estimated scf accuracy < 3.44967877 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-03, avg # of iterations = 2.9 negative rho (up, down): 6.604E-02 0.000E+00 total cpu time spent up to now is 32.6 secs total energy = -350.98507699 Ry Harris-Foulkes estimate = -351.00190269 Ry estimated scf accuracy < 0.04509858 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 2.2 negative rho (up, down): 6.627E-02 0.000E+00 total cpu time spent up to now is 37.6 secs total energy = -350.98639692 Ry Harris-Foulkes estimate = -350.98952419 Ry estimated scf accuracy < 0.00633781 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 3.9 negative rho (up, down): 6.641E-02 0.000E+00 total cpu time spent up to now is 42.9 secs total energy = -350.98817536 Ry Harris-Foulkes estimate = -350.98841087 Ry estimated scf accuracy < 0.00069292 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 2.0 negative rho (up, down): 6.661E-02 0.000E+00 total cpu time spent up to now is 47.7 secs total energy = -350.98817342 Ry Harris-Foulkes estimate = -350.98823115 Ry estimated scf accuracy < 0.00010650 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 2.9 negative rho (up, down): 6.667E-02 0.000E+00 total cpu time spent up to now is 52.4 secs total energy = -350.98820219 Ry Harris-Foulkes estimate = -350.98820287 Ry estimated scf accuracy < 0.00000231 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-09, avg # of iterations = 2.0 negative rho (up, down): 6.680E-02 0.000E+00 total cpu time spent up to now is 57.1 secs total energy = -350.98820189 Ry Harris-Foulkes estimate = -350.98820240 Ry estimated scf accuracy < 0.00000075 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.9 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 62.2 secs total energy = -350.98820214 Ry Harris-Foulkes estimate = -350.98820229 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-10, avg # of iterations = 2.0 negative rho (up, down): 6.676E-02 0.000E+00 total cpu time spent up to now is 66.9 secs total energy = -350.98820219 Ry Harris-Foulkes estimate = -350.98820219 Ry estimated scf accuracy < 8.2E-10 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-12, avg # of iterations = 3.9 negative rho (up, down): 6.676E-02 0.000E+00 total cpu time spent up to now is 73.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1935 PWs) bands (ev): -64.7138 -41.0492 -29.0456 -29.0456 -29.0456 -13.1247 -13.1247 -13.1247 -9.6879 -8.7422 -8.7422 5.3713 5.3713 5.3713 7.2228 7.2228 7.2228 7.5816 7.5816 7.5816 9.8243 9.8243 9.8243 13.6053 14.8472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 1956 PWs) bands (ev): -64.7138 -41.0490 -29.0832 -29.0439 -29.0439 -13.1464 -13.1239 -13.1239 -9.4443 -8.7284 -8.3270 3.8724 5.2866 5.2866 6.2164 6.3037 6.3037 7.0089 7.4861 7.4861 9.8692 11.6174 11.6174 14.6417 14.8561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4924 0.4924 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 1984 PWs) bands (ev): -64.7139 -41.0488 -29.1204 -29.0422 -29.0422 -13.1676 -13.1230 -13.1230 -9.2967 -8.7146 -7.6880 2.1084 5.0905 5.0905 5.6682 5.8652 5.8652 6.8078 7.4830 7.4830 9.9156 13.0922 13.0922 14.8638 16.4831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 1967 PWs) bands (ev): -64.7138 -41.0488 -29.0813 -29.0812 -29.0422 -13.1447 -13.1362 -13.1227 -9.1910 -8.4147 -8.2316 3.8425 3.8773 4.5741 5.2543 5.8891 6.5932 6.6117 6.8717 7.6465 11.5554 11.7254 12.4213 15.3730 16.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8247 0.0871 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 1986 PWs) bands (ev): -64.7139 -41.0485 -29.1184 -29.0794 -29.0403 -13.1567 -13.1348 -13.1216 -9.0771 -8.3113 -7.6550 2.1187 3.6473 4.0206 5.1056 5.5338 6.2486 6.6604 6.7572 7.8052 11.6652 13.1093 13.5880 15.8270 17.2834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2626 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 1956 PWs) bands (ev): -64.7139 -41.0483 -29.1159 -29.1159 -29.0379 -13.1466 -13.1466 -13.1203 -9.0088 -7.6215 -7.6215 2.1094 2.1524 2.9519 5.1210 5.1210 6.3535 6.3535 6.5442 8.4056 13.1275 13.1275 14.4785 16.1089 18.1556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 1953 PWs) bands (ev): -64.7139 -41.0485 -29.0798 -29.0788 -29.0788 -13.1415 -13.1337 -13.1337 -8.7393 -8.2206 -8.2206 3.8209 3.8832 3.8832 4.5892 4.5892 4.6852 7.4609 7.4609 7.7889 12.2215 12.5700 12.5700 16.3330 18.2561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 1952 PWs) bands (ev): -64.7139 -41.0483 -29.1157 -29.0775 -29.0767 -13.1498 -13.1335 -13.1312 -8.5467 -8.2096 -7.6335 2.1298 3.6283 3.8488 3.9894 4.0311 4.6753 7.5698 7.5713 7.9381 12.4831 13.5114 13.7145 17.2278 18.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 1972 PWs) bands (ev): -64.7139 -41.0480 -29.1138 -29.1138 -29.0754 -13.1431 -13.1431 -13.1300 -8.3753 -7.6118 -7.6118 2.1173 2.1686 3.0482 3.8177 3.8177 4.1506 7.7644 7.7644 8.4168 13.6342 13.6342 14.4989 16.9962 18.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 1904 PWs) bands (ev): -64.7139 -41.0478 -29.1109 -29.1109 -29.1109 -13.1396 -13.1396 -13.1396 -7.6019 -7.6019 -7.6019 2.1256 2.1256 2.2240 3.1478 3.1478 3.1478 8.4282 8.4282 8.4282 14.5198 14.5198 14.5198 16.1807 20.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.6350 ev ! total energy = -350.98820219 Ry Harris-Foulkes estimate = -350.98820219 Ry estimated scf accuracy < 9.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -131.73802221 Ry hartree contribution = 85.41282287 Ry xc contribution = -76.85960177 Ry ewald contribution = -227.80170332 Ry smearing contrib. (-TS) = -0.00169775 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.676E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.676E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 67.94 0.00046183 0.00000000 0.00000000 67.94 0.00 0.00 0.00000000 0.00046183 0.00000000 0.00 67.94 0.00 0.00000000 0.00000000 0.00046183 0.00 0.00 67.94 kinetic stress (kbar) 26654.12 0.00 0.00 0.00 26654.12 0.00 0.00 0.00 26654.12 local stress (kbar) 17321.70 0.00 0.00 0.00 17321.70 0.00 0.00 0.00 17321.70 nonloc. stress (kbar) -18362.91 0.00 0.00 0.00 -18362.91 0.00 0.00 0.00 -18362.91 hartree stress (kbar) 10875.53 -0.00 -0.00 -0.00 10875.53 -0.00 -0.00 -0.00 10875.53 exc-cor stress (kbar) 2846.69 -0.00 0.00 -0.00 2846.69 -0.00 0.00 -0.00 2846.69 corecor stress (kbar) -10261.43 -0.00 0.00 -0.00 -10261.43 0.00 0.00 0.00 -10261.43 ewald stress (kbar) -29005.78 -0.00 -0.00 -0.00 -29005.78 -0.00 -0.00 -0.00 -29005.78 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -350.9882021920 Ry new trust radius = 0.0453146126 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 398.59814 a.u.^3 ( 59.06615 Ang^3 ) CELL_PARAMETERS (angstrom) 3.894450803 0.000000000 0.000000000 0.000000000 3.894450803 0.000000000 0.000000000 0.000000000 3.894450803 ATOMIC_POSITIONS (angstrom) Na 0.000000000 0.000000000 0.000000000 W 1.947225402 1.947225402 1.947225402 O 1.947225402 1.947225402 0.000000000 O 1.947225402 0.000000000 1.947225402 O 0.000000000 1.947225402 1.947225402 Writing output data file aiida.save Check: negative starting charge= -0.063448 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.063488 negative rho (up, down): 6.895E-02 0.000E+00 extrapolated charge 42.38433, renormalised to 41.00000 total cpu time spent up to now is 126.8 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.8 negative rho (up, down): 6.614E-02 0.000E+00 total cpu time spent up to now is 134.7 secs total energy = -350.82239141 Ry Harris-Foulkes estimate = -347.46881420 Ry estimated scf accuracy < 0.10415594 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 3.9 negative rho (up, down): 6.670E-02 0.000E+00 total cpu time spent up to now is 141.1 secs total energy = -350.99202251 Ry Harris-Foulkes estimate = -351.06654547 Ry estimated scf accuracy < 0.18170862 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 2.1 negative rho (up, down): 6.673E-02 0.000E+00 total cpu time spent up to now is 146.7 secs total energy = -350.99751989 Ry Harris-Foulkes estimate = -351.00478248 Ry estimated scf accuracy < 0.03308324 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-05, avg # of iterations = 1.3 negative rho (up, down): 6.672E-02 0.000E+00 total cpu time spent up to now is 151.3 secs total energy = -350.99806855 Ry Harris-Foulkes estimate = -350.99829041 Ry estimated scf accuracy < 0.01888484 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 1.0 negative rho (up, down): 6.672E-02 0.000E+00 total cpu time spent up to now is 155.4 secs total energy = -350.99783112 Ry Harris-Foulkes estimate = -350.99809308 Ry estimated scf accuracy < 0.01838576 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-05, avg # of iterations = 1.0 negative rho (up, down): 6.668E-02 0.000E+00 total cpu time spent up to now is 159.9 secs total energy = -350.99610574 Ry Harris-Foulkes estimate = -350.99783731 Ry estimated scf accuracy < 0.01762642 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-05, avg # of iterations = 1.0 negative rho (up, down): 6.646E-02 0.000E+00 total cpu time spent up to now is 164.3 secs total energy = -350.98803501 Ry Harris-Foulkes estimate = -350.99616298 Ry estimated scf accuracy < 0.01350764 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-05, avg # of iterations = 2.3 negative rho (up, down): 6.645E-02 0.000E+00 total cpu time spent up to now is 169.2 secs total energy = -350.99057950 Ry Harris-Foulkes estimate = -350.99062939 Ry estimated scf accuracy < 0.00039044 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-07, avg # of iterations = 2.4 negative rho (up, down): 6.649E-02 0.000E+00 total cpu time spent up to now is 173.9 secs total energy = -350.99058625 Ry Harris-Foulkes estimate = -350.99059404 Ry estimated scf accuracy < 0.00025843 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-07, avg # of iterations = 1.0 negative rho (up, down): 6.658E-02 0.000E+00 total cpu time spent up to now is 178.7 secs total energy = -350.99057067 Ry Harris-Foulkes estimate = -350.99058755 Ry estimated scf accuracy < 0.00022420 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-07, avg # of iterations = 1.0 negative rho (up, down): 6.673E-02 0.000E+00 total cpu time spent up to now is 183.1 secs total energy = -350.99053878 Ry Harris-Foulkes estimate = -350.99057731 Ry estimated scf accuracy < 0.00015410 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 1.8 negative rho (up, down): 6.674E-02 0.000E+00 total cpu time spent up to now is 187.4 secs total energy = -350.99054165 Ry Harris-Foulkes estimate = -350.99054635 Ry estimated scf accuracy < 0.00005099 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 1.0 negative rho (up, down): 6.685E-02 0.000E+00 total cpu time spent up to now is 191.7 secs total energy = -350.99054763 Ry Harris-Foulkes estimate = -350.99054232 Ry estimated scf accuracy < 0.00003655 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-08, avg # of iterations = 3.6 negative rho (up, down): 6.647E-02 0.000E+00 total cpu time spent up to now is 197.0 secs total energy = -350.99051643 Ry Harris-Foulkes estimate = -350.99059045 Ry estimated scf accuracy < 0.00013387 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-08, avg # of iterations = 3.3 negative rho (up, down): 6.665E-02 0.000E+00 total cpu time spent up to now is 202.1 secs total energy = -350.99053518 Ry Harris-Foulkes estimate = -350.99053806 Ry estimated scf accuracy < 0.00000520 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.0 negative rho (up, down): 6.675E-02 0.000E+00 total cpu time spent up to now is 207.6 secs total energy = -350.99053579 Ry Harris-Foulkes estimate = -350.99053601 Ry estimated scf accuracy < 0.00000068 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 3.0 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 212.2 secs total energy = -350.99053580 Ry Harris-Foulkes estimate = -350.99053587 Ry estimated scf accuracy < 0.00000028 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-10, avg # of iterations = 1.3 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 216.3 secs total energy = -350.99053574 Ry Harris-Foulkes estimate = -350.99053581 Ry estimated scf accuracy < 0.00000013 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 2.2 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 221.7 secs total energy = -350.99053576 Ry Harris-Foulkes estimate = -350.99053576 Ry estimated scf accuracy < 5.2E-10 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-12, avg # of iterations = 3.3 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 227.0 secs total energy = -350.99053576 Ry Harris-Foulkes estimate = -350.99053576 Ry estimated scf accuracy < 2.7E-10 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-13, avg # of iterations = 1.8 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 231.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1935 PWs) bands (ev): -65.3633 -41.5392 -29.6392 -29.6392 -29.6392 -13.6121 -13.6121 -13.6121 -9.9988 -9.0783 -9.0783 4.9285 4.9285 4.9285 6.8086 6.8086 6.8086 7.1019 7.1019 7.1019 9.2928 9.2928 9.2928 12.9835 13.9780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2471 ( 1956 PWs) bands (ev): -65.3634 -41.5390 -29.6711 -29.6378 -29.6378 -13.6299 -13.6114 -13.6114 -9.7699 -9.0659 -8.7077 3.4572 4.8798 4.8798 5.8228 5.8811 5.8811 6.6086 7.0189 7.0189 9.3339 11.0054 11.0054 13.9809 13.9868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4859 0.4859 0.0000 0.0000 k = 0.0000 0.0000-0.4943 ( 1984 PWs) bands (ev): -65.3634 -41.5388 -29.7027 -29.6365 -29.6365 -13.6473 -13.6106 -13.6106 -9.6285 -9.0534 -8.1418 1.7861 4.7510 4.7510 5.3010 5.3977 5.3977 6.4201 7.0178 7.0178 9.3764 12.4005 12.4005 13.9942 15.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2471 0.2471 ( 1967 PWs) bands (ev): -65.3634 -41.5388 -29.6694 -29.6694 -29.6365 -13.6285 -13.6219 -13.6104 -9.5284 -8.7891 -8.6212 3.4487 3.4742 4.2129 4.8617 5.5229 6.1944 6.2162 6.3719 7.2119 10.9462 11.1058 11.7749 14.5687 15.2727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8045 0.0994 0.0000 0.0000 0.0000 k = 0.0000 0.2471-0.4943 ( 1986 PWs) bands (ev): -65.3634 -41.5386 -29.7010 -29.6679 -29.6350 -13.6388 -13.6207 -13.6095 -9.4145 -8.6961 -8.1126 1.7962 3.3643 3.5929 4.7666 5.1417 5.8673 6.2534 6.2619 7.3638 11.0484 12.4157 12.8772 14.9083 16.5990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2770 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4943-0.4943 ( 1956 PWs) bands (ev): -65.3634 -41.5384 -29.6988 -29.6988 -29.6329 -13.6308 -13.6308 -13.6083 -9.3423 -8.0829 -8.0829 1.7974 1.8144 2.6964 4.7824 4.7824 5.9687 5.9687 6.0096 7.9346 12.4321 12.4321 13.7136 15.1671 17.4721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2471 0.2471 0.2471 ( 1953 PWs) bands (ev): -65.3634 -41.5386 -29.6683 -29.6673 -29.6673 -13.6261 -13.6198 -13.6198 -9.1162 -8.6109 -8.6109 3.4452 3.4879 3.4879 4.2618 4.2618 4.2761 7.0297 7.0297 7.3484 11.5836 11.9136 11.9136 15.6625 17.2720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2471 0.2471-0.4943 ( 1952 PWs) bands (ev): -65.3634 -41.5384 -29.6986 -29.6663 -29.6656 -13.6332 -13.6196 -13.6177 -8.9307 -8.6006 -8.0932 1.8071 3.3446 3.5585 3.5802 3.6177 4.3128 7.1337 7.1358 7.4913 11.8300 12.8047 12.9940 16.5793 17.2593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2471-0.4943-0.4943 ( 1972 PWs) bands (ev): -65.3634 -41.5382 -29.6971 -29.6971 -29.6647 -13.6279 -13.6279 -13.6166 -8.7624 -8.0736 -8.0736 1.8135 1.8218 2.7872 3.5267 3.5267 3.7110 7.3217 7.3217 7.9450 12.9183 12.9183 13.7319 16.4030 17.8595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4943-0.4943-0.4943 ( 1904 PWs) bands (ev): -65.3635 -41.5380 -29.6944 -29.6944 -29.6944 -13.6248 -13.6248 -13.6248 -8.0640 -8.0640 -8.0640 1.8296 1.8296 1.8298 2.8809 2.8809 2.8809 7.9555 7.9555 7.9555 13.7509 13.7509 13.7509 15.6295 19.8052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0217 ev ! total energy = -350.99053576 Ry Harris-Foulkes estimate = -350.99053576 Ry estimated scf accuracy < 2.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -135.65946181 Ry hartree contribution = 86.60266176 Ry xc contribution = -76.73034938 Ry ewald contribution = -225.20160149 Ry smearing contrib. (-TS) = -0.00178485 Ry convergence has been achieved in 21 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.677E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.677E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -14.51 -0.00009862 0.00000000 0.00000000 -14.51 0.00 0.00 0.00000000 -0.00009862 0.00000000 0.00 -14.51 0.00 0.00000000 0.00000000 -0.00009862 0.00 0.00 -14.51 kinetic stress (kbar) 25662.52 0.00 0.00 0.00 25662.52 0.00 0.00 0.00 25662.52 local stress (kbar) 16246.53 -0.00 -0.00 -0.00 16246.53 -0.00 -0.00 -0.00 16246.53 nonloc. stress (kbar) -17725.58 0.00 0.00 0.00 -17725.58 0.00 0.00 0.00 -17725.58 hartree stress (kbar) 10653.75 0.00 0.00 0.00 10653.75 0.00 0.00 0.00 10653.75 exc-cor stress (kbar) 2763.09 0.00 0.00 0.00 2763.09 -0.00 0.00 -0.00 2763.09 corecor stress (kbar) -9910.81 -0.00 -0.00 -0.00 -9910.81 -0.00 -0.00 -0.00 -9910.81 ewald stress (kbar) -27704.00 0.00 -0.00 0.00 -27704.00 -0.00 -0.00 -0.00 -27704.00 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -350.9882021920 Ry enthalpy new = -350.9905357648 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0081727154 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 396.15564 a.u.^3 ( 58.70421 Ang^3 ) CELL_PARAMETERS (angstrom) 3.886479763 0.000000000 0.000000000 0.000000000 3.886479763 0.000000000 0.000000000 0.000000000 3.886479763 ATOMIC_POSITIONS (angstrom) Na 0.000000000 0.000000000 0.000000000 W 1.943239882 1.943239882 1.943239882 O 1.943239882 1.943239882 0.000000000 O 1.943239882 0.000000000 1.943239882 O 0.000000000 1.943239882 1.943239882 Writing output data file aiida.save Check: negative starting charge= -0.063488 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.063489 negative rho (up, down): 6.638E-02 0.000E+00 extrapolated charge 40.74787, renormalised to 41.00000 total cpu time spent up to now is 285.3 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 negative rho (up, down): 6.688E-02 0.000E+00 total cpu time spent up to now is 291.1 secs total energy = -350.98532404 Ry Harris-Foulkes estimate = -351.62961481 Ry estimated scf accuracy < 0.00337668 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-06, avg # of iterations = 3.2 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 297.7 secs total energy = -350.99069666 Ry Harris-Foulkes estimate = -350.99298854 Ry estimated scf accuracy < 0.00549930 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-06, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 302.5 secs total energy = -350.99082937 Ry Harris-Foulkes estimate = -350.99107384 Ry estimated scf accuracy < 0.00096952 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-06, avg # of iterations = 1.5 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 307.1 secs total energy = -350.99091087 Ry Harris-Foulkes estimate = -350.99085527 Ry estimated scf accuracy < 0.00047201 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 1.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 311.5 secs total energy = -350.99081338 Ry Harris-Foulkes estimate = -350.99091336 Ry estimated scf accuracy < 0.00059407 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 1.0 negative rho (up, down): 6.682E-02 0.000E+00 total cpu time spent up to now is 315.8 secs total energy = -350.99057374 Ry Harris-Foulkes estimate = -350.99081840 Ry estimated scf accuracy < 0.00037748 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-07, avg # of iterations = 2.1 negative rho (up, down): 6.683E-02 0.000E+00 total cpu time spent up to now is 320.6 secs total energy = -350.99066389 Ry Harris-Foulkes estimate = -350.99066345 Ry estimated scf accuracy < 0.00000394 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-09, avg # of iterations = 3.3 negative rho (up, down): 6.682E-02 0.000E+00 total cpu time spent up to now is 325.1 secs total energy = -350.99066438 Ry Harris-Foulkes estimate = -350.99066451 Ry estimated scf accuracy < 0.00000493 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-09, avg # of iterations = 1.0 negative rho (up, down): 6.683E-02 0.000E+00 total cpu time spent up to now is 329.9 secs total energy = -350.99066353 Ry Harris-Foulkes estimate = -350.99066439 Ry estimated scf accuracy < 0.00000469 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-09, avg # of iterations = 1.0 negative rho (up, down): 6.676E-02 0.000E+00 total cpu time spent up to now is 334.3 secs total energy = -350.99066182 Ry Harris-Foulkes estimate = -350.99066360 Ry estimated scf accuracy < 0.00000296 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 2.0 negative rho (up, down): 6.676E-02 0.000E+00 total cpu time spent up to now is 339.3 secs total energy = -350.99066255 Ry Harris-Foulkes estimate = -350.99066251 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 343.8 secs total energy = -350.99066240 Ry Harris-Foulkes estimate = -350.99066257 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 2.5 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 348.5 secs total energy = -350.99066245 Ry Harris-Foulkes estimate = -350.99066247 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 353.1 secs total energy = -350.99066245 Ry Harris-Foulkes estimate = -350.99066245 Ry estimated scf accuracy < 5.7E-09 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 2.7 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 358.0 secs total energy = -350.99066245 Ry Harris-Foulkes estimate = -350.99066245 Ry estimated scf accuracy < 3.6E-09 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-12, avg # of iterations = 1.5 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 362.1 secs total energy = -350.99066245 Ry Harris-Foulkes estimate = -350.99066245 Ry estimated scf accuracy < 7.8E-10 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-12, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 366.8 secs total energy = -350.99066245 Ry Harris-Foulkes estimate = -350.99066245 Ry estimated scf accuracy < 2.7E-10 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-13, avg # of iterations = 2.8 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 371.9 secs total energy = -350.99066245 Ry Harris-Foulkes estimate = -350.99066245 Ry estimated scf accuracy < 4.2E-12 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 376.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1935 PWs) bands (ev): -65.2488 -41.4525 -29.5343 -29.5343 -29.5343 -13.5259 -13.5259 -13.5259 -9.9442 -9.0191 -9.0191 5.0063 5.0063 5.0063 6.8815 6.8815 6.8815 7.1858 7.1858 7.1858 9.3866 9.3866 9.3866 13.0931 14.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2477 ( 1956 PWs) bands (ev): -65.2489 -41.4523 -29.5671 -29.5329 -29.5329 -13.5443 -13.5251 -13.5251 -9.7127 -9.0064 -8.6408 3.5299 4.9516 4.9516 5.8920 5.9553 5.9553 6.6792 7.1006 7.1006 9.4284 11.1133 11.1133 14.0978 14.1396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4870 0.4870 0.0000 0.0000 k = 0.0000 0.0000-0.4953 ( 1984 PWs) bands (ev): -65.2489 -41.4521 -29.5997 -29.5315 -29.5315 -13.5623 -13.5243 -13.5243 -9.5703 -8.9937 -8.0624 1.8426 4.8108 4.8108 5.3656 5.4799 5.4799 6.4885 7.0992 7.0992 9.4715 12.5223 12.5223 14.1471 15.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2477 0.2477 ( 1967 PWs) bands (ev): -65.2489 -41.4521 -29.5655 -29.5654 -29.5315 -13.5428 -13.5359 -13.5241 -9.4691 -8.7233 -8.5528 3.5184 3.5447 4.2755 4.9310 5.5874 6.2646 6.2858 6.4591 7.2885 11.0537 11.2150 11.8889 14.7134 15.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8081 0.0971 0.0000 0.0000 0.0000 k = 0.0000 0.2477-0.4953 ( 1986 PWs) bands (ev): -65.2489 -41.4519 -29.5979 -29.5639 -29.5299 -13.5535 -13.5348 -13.5232 -9.3552 -8.6285 -8.0325 1.8527 3.4142 3.6676 4.8263 5.2111 5.9344 6.3320 6.3411 7.4415 11.1572 12.5379 13.0024 15.0698 16.7195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2745 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4953-0.4953 ( 1956 PWs) bands (ev): -65.2489 -41.4517 -29.5957 -29.5957 -29.5278 -13.5451 -13.5451 -13.5220 -9.2836 -8.0022 -8.0022 1.8595 1.8662 2.7414 4.8421 4.8421 6.0364 6.0364 6.1030 8.0175 12.5546 12.5546 13.8483 15.3325 17.5925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2477 0.2477 0.2477 ( 1953 PWs) bands (ev): -65.2489 -41.4519 -29.5642 -29.5633 -29.5633 -13.5403 -13.5338 -13.5338 -9.0502 -8.5424 -8.5424 3.5122 3.5572 3.5572 4.3193 4.3193 4.3465 7.1057 7.1057 7.4260 11.6961 12.0294 12.0294 15.7807 17.4449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2477 0.2477-0.4953 ( 1952 PWs) bands (ev): -65.2489 -41.4517 -29.5955 -29.5622 -29.5615 -13.5476 -13.5336 -13.5316 -8.8633 -8.5319 -8.0128 1.8637 3.3945 3.6097 3.6518 3.6909 4.3755 7.2108 7.2122 7.5700 11.9451 12.9292 13.1209 16.6937 17.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2477-0.4953-0.4953 ( 1972 PWs) bands (ev): -65.2489 -41.4515 -29.5939 -29.5939 -29.5605 -13.5421 -13.5421 -13.5305 -8.6945 -7.9928 -7.9928 1.8737 1.8757 2.8332 3.5780 3.5780 3.7877 7.3997 7.3997 8.0281 13.0445 13.0445 13.8670 16.5077 18.0366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4953-0.4953-0.4953 ( 1904 PWs) bands (ev): -65.2490 -41.4513 -29.5912 -29.5912 -29.5912 -13.5389 -13.5389 -13.5389 -7.9832 -7.9832 -7.9832 1.8816 1.8816 1.8987 2.9279 2.9279 2.9279 8.0388 8.0388 8.0388 13.8862 13.8862 13.8862 15.7267 19.9306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1299 ev ! total energy = -350.99066245 Ry Harris-Foulkes estimate = -350.99066245 Ry estimated scf accuracy < 2.1E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -134.96215878 Ry hartree contribution = 86.38977590 Ry xc contribution = -76.75302734 Ry ewald contribution = -225.66348243 Ry smearing contrib. (-TS) = -0.00176981 Ry convergence has been achieved in 19 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.678E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.678E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.69 -0.00000468 0.00000000 0.00000000 -0.69 0.00 0.00 0.00000000 -0.00000468 0.00000000 0.00 -0.69 0.00 0.00000000 0.00000000 -0.00000468 0.00 0.00 -0.69 kinetic stress (kbar) 25836.39 0.00 0.00 0.00 25836.39 0.00 0.00 0.00 25836.39 local stress (kbar) 16434.05 -0.00 0.00 -0.00 16434.05 -0.00 0.00 -0.00 16434.05 nonloc. stress (kbar) -17837.61 0.00 0.00 0.00 -17837.61 0.00 0.00 0.00 -17837.61 hartree stress (kbar) 10693.08 -0.00 0.00 -0.00 10693.08 0.00 0.00 0.00 10693.08 exc-cor stress (kbar) 2777.87 0.00 0.00 0.00 2777.87 0.00 0.00 0.00 2777.87 corecor stress (kbar) -9972.48 -0.00 -0.00 -0.00 -9972.48 -0.00 -0.00 0.00 -9972.48 ewald stress (kbar) -27931.98 -0.00 -0.00 -0.00 -27931.98 -0.00 -0.00 -0.00 -27931.98 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -350.9905357648 Ry enthalpy new = -350.9906624508 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0004048844 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 396.03477 a.u.^3 ( 58.68630 Ang^3 ) CELL_PARAMETERS (angstrom) 3.886084466 0.000000000 0.000000000 0.000000000 3.886084466 0.000000000 0.000000000 0.000000000 3.886084466 ATOMIC_POSITIONS (angstrom) Na 0.000000000 0.000000000 0.000000000 W 1.943042233 1.943042233 1.943042233 O 1.943042233 1.943042233 0.000000000 O 1.943042233 0.000000000 1.943042233 O 0.000000000 1.943042233 1.943042233 Writing output data file aiida.save Check: negative starting charge= -0.063489 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.063489 negative rho (up, down): 6.676E-02 0.000E+00 extrapolated charge 40.98752, renormalised to 41.00000 total cpu time spent up to now is 430.1 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 438.6 secs total energy = -350.99064967 Ry Harris-Foulkes estimate = -351.02228456 Ry estimated scf accuracy < 0.00000823 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 3.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 444.8 secs total energy = -350.99066282 Ry Harris-Foulkes estimate = -350.99066845 Ry estimated scf accuracy < 0.00001359 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 449.8 secs total energy = -350.99066317 Ry Harris-Foulkes estimate = -350.99066375 Ry estimated scf accuracy < 0.00000240 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-09, avg # of iterations = 1.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 454.1 secs total energy = -350.99066336 Ry Harris-Foulkes estimate = -350.99066323 Ry estimated scf accuracy < 0.00000124 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-09, avg # of iterations = 1.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 458.5 secs total energy = -350.99066313 Ry Harris-Foulkes estimate = -350.99066337 Ry estimated scf accuracy < 0.00000151 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-09, avg # of iterations = 1.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 462.8 secs total energy = -350.99066253 Ry Harris-Foulkes estimate = -350.99066314 Ry estimated scf accuracy < 0.00000100 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 467.7 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 2.1E-09 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-12, avg # of iterations = 3.8 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 473.2 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-12, avg # of iterations = 1.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 478.1 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-12, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 482.8 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 5.9E-09 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-12, avg # of iterations = 3.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 488.8 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-12, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 493.4 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 2.6E-11 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.1 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 497.9 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 7.1E-12 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.2 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 502.2 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 7.4E-12 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.5 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 506.5 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 1.9E-12 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 511.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1935 PWs) bands (ev): -65.2431 -41.4482 -29.5291 -29.5291 -29.5291 -13.5216 -13.5216 -13.5216 -9.9415 -9.0161 -9.0161 5.0101 5.0101 5.0101 6.8852 6.8852 6.8852 7.1900 7.1900 7.1900 9.3913 9.3913 9.3913 13.0986 14.1384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2477 ( 1956 PWs) bands (ev): -65.2432 -41.4480 -29.5620 -29.5277 -29.5277 -13.5400 -13.5208 -13.5208 -9.7099 -9.0034 -8.6375 3.5335 4.9552 4.9552 5.8954 5.9589 5.9589 6.6827 7.1047 7.1047 9.4331 11.1187 11.1187 14.1037 14.1472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4871 0.4871 0.0000 0.0000 k = 0.0000 0.0000-0.4954 ( 1984 PWs) bands (ev): -65.2432 -41.4478 -29.5945 -29.5262 -29.5262 -13.5581 -13.5200 -13.5200 -9.5674 -8.9907 -8.0585 1.8454 4.8138 4.8138 5.3688 5.4840 5.4840 6.4919 7.1032 7.1032 9.4763 12.5284 12.5284 14.1547 15.8217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2477 0.2477 ( 1967 PWs) bands (ev): -65.2432 -41.4478 -29.5603 -29.5602 -29.5263 -13.5386 -13.5317 -13.5199 -9.4662 -8.7201 -8.5494 3.5219 3.5482 4.2786 4.9345 5.5907 6.2681 6.2893 6.4634 7.2923 11.0590 11.2205 11.8946 14.7206 15.4110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8082 0.0970 0.0000 0.0000 0.0000 k = 0.0000 0.2477-0.4954 ( 1986 PWs) bands (ev): -65.2432 -41.4476 -29.5928 -29.5587 -29.5247 -13.5492 -13.5305 -13.5189 -9.3522 -8.6252 -8.0286 1.8556 3.4166 3.6714 4.8293 5.2145 5.9378 6.3355 6.3454 7.4454 11.1626 12.5440 13.0087 15.0778 16.7255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2743 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4954-0.4954 ( 1956 PWs) bands (ev): -65.2432 -41.4474 -29.5906 -29.5906 -29.5225 -13.5409 -13.5409 -13.5177 -9.2807 -7.9982 -7.9982 1.8626 1.8688 2.7437 4.8451 4.8451 6.0398 6.0398 6.1077 8.0216 12.5607 12.5607 13.8550 15.3408 17.5985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2477 0.2477 0.2477 ( 1953 PWs) bands (ev): -65.2432 -41.4476 -29.5591 -29.5581 -29.5581 -13.5360 -13.5295 -13.5295 -9.0469 -8.5389 -8.5389 3.5155 3.5607 3.5607 4.3221 4.3221 4.3501 7.1094 7.1094 7.4299 11.7017 12.0351 12.0351 15.7866 17.4536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2477 0.2477-0.4954 ( 1952 PWs) bands (ev): -65.2432 -41.4474 -29.5904 -29.5571 -29.5563 -13.5434 -13.5293 -13.5273 -8.8600 -8.5284 -8.0088 1.8666 3.3970 3.6122 3.6553 3.6946 4.3786 7.2146 7.2160 7.5739 11.9509 12.9354 13.1272 16.6994 17.4414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2477-0.4954-0.4954 ( 1972 PWs) bands (ev): -65.2432 -41.4472 -29.5888 -29.5888 -29.5553 -13.5378 -13.5378 -13.5262 -8.6911 -7.9888 -7.9888 1.8763 1.8788 2.8355 3.5805 3.5805 3.7915 7.4036 7.4036 8.0322 13.0507 13.0507 13.8737 16.5129 18.0455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4954-0.4954-0.4954 ( 1904 PWs) bands (ev): -65.2433 -41.4470 -29.5861 -29.5861 -29.5861 -13.5347 -13.5347 -13.5347 -7.9791 -7.9791 -7.9791 1.8842 1.8842 1.9021 2.9303 2.9303 2.9303 8.0429 8.0429 8.0429 13.8930 13.8930 13.8930 15.7316 19.9369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1352 ev ! total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 2.0E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -134.92750961 Ry hartree contribution = 86.37921042 Ry xc contribution = -76.75415725 Ry ewald contribution = -225.68643723 Ry smearing contrib. (-TS) = -0.00176906 Ry convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.678E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.678E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.01 0.00000005 0.00000000 0.00000000 0.01 0.00 0.00 0.00000000 0.00000005 0.00000000 0.00 0.01 0.00 0.00000000 0.00000000 0.00000005 0.00 0.00 0.01 kinetic stress (kbar) 25845.05 0.00 0.00 0.00 25845.05 0.00 0.00 0.00 25845.05 local stress (kbar) 16443.41 0.00 0.00 0.00 16443.41 0.00 0.00 0.00 16443.41 nonloc. stress (kbar) -17843.19 0.00 0.00 0.00 -17843.19 0.00 0.00 0.00 -17843.19 hartree stress (kbar) 10695.04 -0.00 -0.00 -0.00 10695.04 -0.00 -0.00 -0.00 10695.04 exc-cor stress (kbar) 2778.60 -0.00 -0.00 -0.00 2778.60 0.00 -0.00 0.00 2778.60 corecor stress (kbar) -9975.55 0.00 0.00 0.00 -9975.55 -0.00 0.00 -0.00 -9975.55 ewald stress (kbar) -27943.35 -0.00 -0.00 -0.00 -27943.35 -0.00 -0.00 -0.00 -27943.35 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 4 scf cycles and 3 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -350.9906627304 Ry Begin final coordinates new unit-cell volume = 396.03477 a.u.^3 ( 58.68630 Ang^3 ) CELL_PARAMETERS (angstrom) 3.886084466 0.000000000 0.000000000 0.000000000 3.886084466 0.000000000 0.000000000 0.000000000 3.886084466 ATOMIC_POSITIONS (angstrom) Na 0.000000000 0.000000000 0.000000000 W 1.943042233 1.943042233 1.943042233 O 1.943042233 1.943042233 0.000000000 O 1.943042233 0.000000000 1.943042233 O 0.000000000 1.943042233 1.943042233 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1549 777 241 45769 16135 2777 bravais-lattice index = 0 lattice parameter (alat) = 7.2754 a.u. unit-cell volume = 396.0348 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 41.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 360.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0) celldm(1)= 7.275446 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.009373 0.000000 0.000000 ) a(2) = ( 0.000000 1.009373 0.000000 ) a(3) = ( 0.000000 0.000000 1.009373 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.990714 0.000000 0.000000 ) b(2) = ( 0.000000 0.990714 0.000000 ) b(3) = ( 0.000000 0.000000 0.990714 ) PseudoPot. # 1 for Na read from file: ./pseudo/na_pbesol_v1.uspp.F.UPF MD5 check sum: 86b8afc3d821288aded3a771dc85b14b Pseudo is Ultrasoft, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 819 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.250 1.250 1.250 1.250 1.250 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for W read from file: ./pseudo/w_pbesol_v1.2.uspp.F.UPF MD5 check sum: 78d6efd6ad550bd5be97e9711072ceda Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 atomic species valence mass pseudopotential Na 9.00 22.98977 Na( 1.00) O 6.00 15.99940 O ( 1.00) W 14.00 183.85000 W ( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Na tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 W tau( 2) = ( 0.5046863 0.5046863 0.5046863 ) 3 O tau( 3) = ( 0.5046863 0.5046863 0.0000000 ) 4 O tau( 4) = ( 0.5046863 0.0000000 0.5046863 ) 5 O tau( 5) = ( 0.0000000 0.5046863 0.5046863 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Na tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 W tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2476786), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.4953572), wk = 0.0937500 k( 4) = ( 0.0000000 0.2476786 0.2476786), wk = 0.3750000 k( 5) = ( 0.0000000 0.2476786 -0.4953572), wk = 0.3750000 k( 6) = ( 0.0000000 -0.4953572 -0.4953572), wk = 0.0937500 k( 7) = ( 0.2476786 0.2476786 0.2476786), wk = 0.2500000 k( 8) = ( 0.2476786 0.2476786 -0.4953572), wk = 0.3750000 k( 9) = ( 0.2476786 -0.4953572 -0.4953572), wk = 0.1875000 k( 10) = ( -0.4953572 -0.4953572 -0.4953572), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 45769 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16135 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 2040, 25) NL pseudopotentials 2.43 Mb ( 2040, 78) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.35 Mb ( 45769) G-vector shells 0.00 Mb ( 412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.11 Mb ( 2040, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 78, 25) Arrays for rho mixing 11.12 Mb ( 91125, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.063492 starting charge 40.89325, renormalised to 41.00000 negative rho (up, down): 6.366E-02 0.000E+00 Starting wfc are 30 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 554.8 secs per-process dynamical memory: 49.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.5 negative rho (up, down): 6.436E-02 0.000E+00 total cpu time spent up to now is 567.2 secs total energy = -350.33044050 Ry Harris-Foulkes estimate = -351.33897660 Ry estimated scf accuracy < 1.29064285 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 3.9 negative rho (up, down): 6.680E-02 0.000E+00 total cpu time spent up to now is 574.4 secs total energy = -350.24111420 Ry Harris-Foulkes estimate = -351.72731428 Ry estimated scf accuracy < 3.69594126 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 2.9 negative rho (up, down): 6.624E-02 0.000E+00 total cpu time spent up to now is 580.2 secs total energy = -350.98836912 Ry Harris-Foulkes estimate = -351.00723994 Ry estimated scf accuracy < 0.05315921 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 2.1 negative rho (up, down): 6.655E-02 0.000E+00 total cpu time spent up to now is 585.1 secs total energy = -350.98901530 Ry Harris-Foulkes estimate = -350.99299127 Ry estimated scf accuracy < 0.00808801 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 2.6 negative rho (up, down): 6.670E-02 0.000E+00 total cpu time spent up to now is 591.2 secs total energy = -350.99110123 Ry Harris-Foulkes estimate = -350.99139207 Ry estimated scf accuracy < 0.00074673 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 2.3 negative rho (up, down): 6.683E-02 0.000E+00 total cpu time spent up to now is 596.5 secs total energy = -350.99116684 Ry Harris-Foulkes estimate = -350.99118950 Ry estimated scf accuracy < 0.00004212 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap Maximum CPU time exceeded max_seconds = 600.00 elapsed seconds = 600.21 Writing output data file aiida.save init_run : 16.10s CPU 22.36s WALL ( 2 calls) electrons : 255.57s CPU 378.63s WALL ( 5 calls) update_pot : 30.97s CPU 43.07s WALL ( 3 calls) forces : 29.73s CPU 41.00s WALL ( 4 calls) stress : 78.65s CPU 112.31s WALL ( 4 calls) Called by init_run: wfcinit : 1.93s CPU 2.37s WALL ( 2 calls) potinit : 2.86s CPU 3.86s WALL ( 2 calls) Called by electrons: c_bands : 144.21s CPU 206.34s WALL ( 75 calls) sum_band : 62.40s CPU 97.23s WALL ( 74 calls) v_of_rho : 6.72s CPU 10.93s WALL ( 78 calls) v_h : 0.28s CPU 0.49s WALL ( 78 calls) v_xc : 7.06s CPU 11.19s WALL ( 86 calls) newd : 44.27s CPU 66.87s WALL ( 78 calls) mix_rho : 0.78s CPU 1.30s WALL ( 74 calls) Called by c_bands: init_us_2 : 4.79s CPU 6.93s WALL ( 1590 calls) cegterg : 133.70s CPU 191.66s WALL ( 750 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.17s WALL ( 740 calls) addusdens : 42.03s CPU 65.61s WALL ( 74 calls) Called by *egterg: h_psi : 80.06s CPU 116.12s WALL ( 2506 calls) s_psi : 15.86s CPU 21.90s WALL ( 2506 calls) g_psi : 0.73s CPU 1.06s WALL ( 1736 calls) cdiaghg : 4.31s CPU 6.24s WALL ( 2446 calls) cegterg:over : 14.34s CPU 20.06s WALL ( 1736 calls) cegterg:upda : 7.83s CPU 11.03s WALL ( 1736 calls) cegterg:last : 5.69s CPU 8.00s WALL ( 770 calls) Called by h_psi: h_psi:vloc : 46.96s CPU 70.14s WALL ( 2506 calls) h_psi:vnl : 32.80s CPU 45.50s WALL ( 2506 calls) add_vuspsi : 16.08s CPU 22.24s WALL ( 2506 calls) General routines calbec : 24.00s CPU 33.94s WALL ( 3326 calls) fft : 3.47s CPU 5.76s WALL ( 1337 calls) ffts : 0.10s CPU 0.17s WALL ( 152 calls) fftw : 46.17s CPU 67.20s WALL ( 111436 calls) interpolate : 0.58s CPU 0.98s WALL ( 152 calls) davcio : 0.00s CPU 0.01s WALL ( 22 calls) PWSCF : 6m53.20s CPU 10m 0.52s WALL This run was terminated on: 16:53:17 4Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ; . 12 1/data-file.xml 59b6058dcaf2c8e77abdbe3b47971c73 c348a121c0ee1321d16401c5b313aee4335001e3 ? output ;
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obinfo obtained with command 'tracejob -v '28.localhost''\\nReturn Code: 0\= \n-------------------------------------------------------------\\nstdout:\\= n\\nJob: 28.localhost\\n\\n11/04/2016 15:02:36 S Job Queued at request = of aiida@localhost, owner =3D aiida@localhost, job name =3D aiida-4953, que= ue =3D batch\\n11/04/2016 15:02:36 S Job Modified at request of Schedul= er@localhost\\n11/04/2016 15:02:36 L Queue job limit reached\\n11/04/20= 16 15:02:36 S enqueuing into batch, state 1 hop 1\\n11/04/2016 15:02:36= A queue=3Dbatch\\n11/04/2016 15:43:17 S Job Modified at request of= Scheduler@localhost\\n11/04/2016 15:43:17 L Job Run\\n11/04/2016 15:43= :17 S Job Run at request of Scheduler@localhost\\n11/04/2016 15:43:17 = S Not sending email: job requested no e-mail\\n11/04/2016 15:43:17 A = user=3Daiida group=3Daiida jobname=3Daiida-4953 queue=3Dbatch ctime=3D1478= 271756 qtime=3D1478271756 etime=3D1478271756 start=3D1478274197 owner=3Daii= da@localhost exec_host=3Dlocalhost/0 Resource_List.neednodes=3D1 Resource_L= ist.nodect=3D1 Resource_List.nodes=3D1 Resource_List.select=3D1:mpiprocs=3D= 1 Resource_List.walltime=3D00:10:00 \\n11/04/2016 15:53:17 S Not sendin= g email: job requested no e-mail\\n11/04/2016 15:53:17 S Exit_status=3D= 2 resources_used.cput=3D00:07:03 resources_used.mem=3D107780kb resources_us= ed.vmem=3D249012kb resources_used.walltime=3D00:10:00\\n11/04/2016 15:53:17= S dequeuing from batch, state COMPLETE\\n11/04/2016 15:53:17 M sca= n_for_terminated: job 28.localhost task 1 terminated, sid=3D5361\\n11/04/20= 16 15:53:17 M job was terminated\\n11/04/2016 15:53:17 M obit sent = to server\\n11/04/2016 15:53:17 A user=3Daiida group=3Daiida jobname=3D= aiida-4953 queue=3Dbatch ctime=3D1478271756 qtime=3D1478271756 etime=3D1478= 271756 start=3D1478274197 owner=3Daiida@localhost exec_host=3Dlocalhost/0 R= esource_List.neednodes=3D1 Resource_List.nodect=3D1 Resource_List.nodes=3D1= Resource_List.select=3D1:mpiprocs=3D1 Resource_List.walltime=3D00:10:00 se= ssion=3D5361 end=3D1478274797 Exit_status=3D2 resources_used.cput=3D00:07:0= 3 resources_used.mem=3D107780kb resources_used.vmem=3D249012kb resources_us= ed.walltime=3D00:10:00\\n\\nstderr:\\n/var/spool/torque/server_priv/account= ing/20161104: Successfully located matching job records\\n/var/spool/torque= /server_logs/20161104: Successfully located matching job records\\n/var/spo= ol/torque/mom_logs/20161104: Successfully located matching job records\\n/v= ar/spool/torque/sched_logs/20161104: Successfully located matching job reco= rds\\n\\n\"}", "job_id": "28.localhost", "scheduler_state": "DONE", "parser= ": "quantumespresso.basicpw", "linkname_retrieved": "retrieved", "jobresour= ce_params": {"num_machines": 1, "num_mpiprocs_per_machine": 1, "default_mpi= procs_per_machine": 1}, "remote_workdir": "/home/aiida/aiida_run/11/1c/6b57= -f467-403d-812a-3e33cbbb6141", "state": "FAILED", "max_wallclock_seconds": = 600, "retrieve_singlefile_list": [], "scheduler_lastchecktime": "2016-11-04= T15:53:44.835700"}, "4950": {"first_line_source_code": 88, "source_code": "= @optional_inline\ndef _get_aiida_structure_ase_inline(cif=3DNone, parameter= s=3DNone):\n \"\"\"\n Creates :py:class:`aiida.orm.data.structure.Str= uctureData` using ASE.\n\n .. note:: unable to correctly import structur= es of alloys.\n .. note:: requires ASE module.\n \"\"\"\n from aii= da.orm.data.structure import StructureData\n\n kwargs =3D {}\n if par= ameters is not None:\n kwargs =3D parameters.get_dict()\n return = {'structure': StructureData(ase=3Dcif.get_ase(**kwargs))}\n", "source_file"= : "# -*- coding: utf-8 -*-\nfrom aiida.orm.data.singlefile import Singlefil= eData\nfrom aiida.orm.calculation.inline import optional_inline\n\n__copyri= ght__ =3D u\"Copyright (c), This file is part of the AiiDA platform. For fu= rther information please visit http://www.aiida.net/.. All rights reserved.= \"\n__license__ =3D \"MIT license, see LICENSE.txt file\"\n__version__ =3D = \"0.6.0\"\n__authors__ =3D \"The AiiDA team.\"\n\nase_loops =3D {\n '_at= om_site': [\n '_atom_site_label',\n '_atom_site_occupancy',\n= '_atom_site_fract_x',\n '_atom_site_fract_y',\n '_ato= m_site_fract_z',\n '_atom_site_adp_type',\n '_atom_site_therm= al_displace_type',\n '_atom_site_B_iso_or_equiv',\n '_atom_si= te_U_iso_or_equiv',\n '_atom_site_B_equiv_geom_mean',\n '_ato= m_site_U_equiv_geom_mean',\n '_atom_site_type_symbol',\n ]\n}\n\n= symmetry_tags =3D [\n '_symmetry_equiv_pos_site_id',\n '_symmetry_equ= iv_pos_as_xyz',\n\n '_symmetry_Int_Tables_number',\n '_symmetry_space= _group_name_H-M',\n '_symmetry_space_group_name_Hall',\n\n '_space_gr= oup_symop_id',\n '_space_group_symop_operation_xyz',\n '_space_group_= symop_sg_id',\n\n '_space_group_id',\n '_space_group_IT_number',\n = '_space_group_name_H-M_alt',\n '_space_group_name_Hall',\n]\n\ndef has_= pycifrw():\n \"\"\"\n :return: True if the PyCifRW module can be impo= rted, False otherwise.\n \"\"\"\n try:\n import CifFile\n e= xcept ImportError:\n return False\n return True\n\n\ndef symop_st= ring_from_symop_matrix_tr(matrix, tr=3D[0, 0, 0], eps=3D0):\n \"\"\"\n = Construct a CIF representation of symmetry operator plus translation.\n = See International Tables for Crystallography Vol. A. (2002) for\n defi= nition.\n\n :param matrix: 3x3 matrix, representing the symmetry operato= r\n :param tr: translation vector of length 3 (default [0, 0, 0])\n := param eps: epsilon parameter for fuzzy comparison x =3D=3D 0\n :return: = CIF representation of symmetry operator\n \"\"\"\n import re\n axe= s =3D [ \"x\", \"y\", \"z\" ]\n parts =3D [\"\", \"\", \"\"]\n for i = in range(0, 3):\n for j in range(0, 3):\n sign =3D None\n= if matrix[i][j] > eps:\n sign =3D \"+\"\n = elif matrix[i][j] < -eps:\n sign =3D \"-\"\n = if sign:\n parts[i] =3D format(\"{}{}{}\".format(parts[i],s= ign,axes[j]))\n if tr[i] < -eps or tr[i] > eps:\n sign = =3D \"+\"\n if tr[i] < -eps:\n sign =3D \"-\"\n = parts[i] =3D format(\"{}{}{}\".format(parts[i],sign,abs(tr[i])))\= n parts[i] =3D re.sub('^\\+', '', parts[i])\n return \",\".join(p= arts)\n\n\n@optional_inline\ndef _get_aiida_structure_ase_inline(cif=3DNone= , parameters=3DNone):\n \"\"\"\n Creates :py:class:`aiida.orm.data.st= ructure.StructureData` using ASE.\n\n .. note:: unable to correctly impo= rt structures of alloys.\n .. note:: requires ASE module.\n \"\"\"\n = from aiida.orm.data.structure import StructureData\n\n kwargs =3D {}\= n if parameters is not None:\n kwargs =3D parameters.get_dict()\n= return {'structure': StructureData(ase=3Dcif.get_ase(**kwargs))}\n\n\n@= optional_inline\ndef _get_aiida_structure_pymatgen_inline(cif=3DNone, param= eters=3DNone):\n \"\"\"\n Creates :py:class:`aiida.orm.data.structure= .StructureData` using\n pymatgen.\n\n .. note:: requires pymatgen mod= ule.\n \"\"\"\n from pymatgen.io.cifio import CifParser\n from aii= da.orm.data.structure import StructureData\n\n kwargs =3D {}\n if par= ameters is not None:\n kwargs =3D parameters.get_dict()\n kwargs[= 'primitive'] =3D kwargs.pop('primitive_cell', False)\n parser =3D CifPar= ser(cif.get_file_abs_path())\n try:\n struct =3D parser.get_struc= tures(**kwargs)[0]\n return {'structure': StructureData(pymatgen_str= ucture=3Dstruct)}\n except IndexError:\n raise ValueError(\"pymat= gen failed to provide a structure from the cif file\")\n\n\ndef cif_from_as= e(ase, full_occupancies=3DFalse, add_fake_biso=3DFalse):\n \"\"\"\n C= onstruct a CIF datablock from the ASE structure. The code is taken\n fro= m\n https://wiki.fysik.dtu.dk/ase/epydoc/ase.io.cif-pysrc.html#write_cif= ,\n as the original ASE code contains a bug in printing the\n Hermann= -Mauguin symmetry space group symbol.\n\n :param ase: ASE \"images\"\n = :return: array of CIF datablocks\n \"\"\"\n from numpy import arcco= s, pi, dot\n from numpy.linalg import norm\n\n if not isinstance(ase,= (list, tuple)):\n ase =3D [ase]\n\n datablocks =3D []\n for i= , atoms in enumerate(ase):\n datablock =3D dict()\n\n cell = =3D atoms.cell\n a =3D norm(cell[0])\n b =3D norm(cell[1])\n = c =3D norm(cell[2])\n alpha =3D arccos(dot(cell[1], cell[2]) = / (b * c)) * 180. / pi\n beta =3D arccos(dot(cell[0], cell[2]) / (a = * c)) * 180. / pi\n gamma =3D arccos(dot(cell[0], cell[1]) / (a * b)= ) * 180. / pi\n\n datablock['_cell_length_a'] =3D str(a)\n da= tablock['_cell_length_b'] =3D str(b)\n datablock['_cell_length_c'] = =3D str(c)\n datablock['_cell_angle_alpha'] =3D str(alpha)\n = datablock['_cell_angle_beta'] =3D str(beta)\n datablock['_cell_angle= _gamma'] =3D str(gamma)\n\n if atoms.pbc.all():\n datablo= ck['_symmetry_space_group_name_H-M'] =3D 'P 1'\n datablock['_sym= metry_int_tables_number'] =3D str(1)\n datablock['_symmetry_equi= v_pos_as_xyz'] =3D ['x, y, z']\n\n datablock['_atom_site_label'] =3D= []\n datablock['_atom_site_fract_x'] =3D []\n datablock['_at= om_site_fract_y'] =3D []\n datablock['_atom_site_fract_z'] =3D []\n = datablock['_atom_site_type_symbol'] =3D []\n\n if full_occupa= ncies:\n datablock['_atom_site_occupancy'] =3D []\n if ad= d_fake_biso:\n datablock['_atom_site_thermal_displace_type'] =3D= []\n datablock['_atom_site_B_iso_or_equiv'] =3D []\n\n s= caled =3D atoms.get_scaled_positions()\n no =3D {}\n for i, a= tom in enumerate(atoms):\n symbol =3D atom.symbol\n i= f symbol in no:\n no[symbol] +=3D 1\n else:\n = no[symbol] =3D 1\n datablock['_atom_site_label'].app= end(symbol + str(no[symbol]))\n datablock['_atom_site_fract_x'].= append(str(scaled[i][0]))\n datablock['_atom_site_fract_y'].appe= nd(str(scaled[i][1]))\n datablock['_atom_site_fract_z'].append(s= tr(scaled[i][2]))\n datablock['_atom_site_type_symbol'].append(s= ymbol)\n\n if full_occupancies:\n datablock['_ato= m_site_occupancy'].append(str(1.0))\n if add_fake_biso:\n = datablock['_atom_site_thermal_displace_type'].append('Biso')\n = datablock['_atom_site_B_iso_or_equiv'].append(str(1.0))\n\n = datablocks.append(datablock)\n return datablocks\n\n\ndef pycifrw_fr= om_cif(datablocks, loops=3Ddict(), names=3DNone):\n \"\"\"\n Construc= ts PyCifRW's CifFile from an array of CIF datablocks.\n\n :param datablo= cks: an array of CIF datablocks\n :param loops: optional list of lists o= f CIF tag loops.\n :param names: optional list of datablock names\n := return: CifFile\n \"\"\"\n import CifFile\n\n cif =3D CifFile.CifF= ile()\n if names and len(names) < len(datablocks):\n raise ValueE= rror(\"Not enough names supplied for \"\n \"datablo= cks: {} (names) < \"\n \"{} (datablocks)\".format(l= en(names),\n len(datablock= s)))\n for i,values in enumerate(datablocks):\n name =3D str(i)\n= if names:\n name =3D names[i]\n cif.NewBlock(name= )\n datablock =3D cif[name]\n for loopname in loops.keys():\n= loopdata =3D ([[]], [[]])\n row_size =3D None\n = for tag in loops[loopname]:\n if tag in values:\n = tag_values =3D values.pop(tag)\n if not = isinstance(tag_values, list):\n tag_values =3D [tag_= values]\n if row_size is None:\n = row_size =3D len(tag_values)\n elif row_size !=3D len(ta= g_values):\n raise ValueError(\"Number of values for= tag \"\n \"'{}' is different from = \"\n \"the others in the same \"\n = \"loop\".format(tag))\n = loopdata[0][0].append(tag)\n loopdata[1][0].appe= nd(tag_values)\n if row_size is not None and row_size > 0:\n = datablock.AddCifItem(loopdata)\n for tag in sorted(value= s.keys()):\n datablock[tag] =3D values[tag]\n return cif\n\n\= n@optional_inline\ndef refine_inline(node):\n \"\"\"\n Refine (reduce= ) the cell of :py:class:`aiida.orm.data.cif.CifData`,\n find and remove = symmetrically equivalent atoms.\n\n :param node: a :py:class:`aiida.orm.= data.cif.CifData` instance.\n :return: dict with :py:class:`aiida.orm.da= ta.cif.CifData`\n\n .. note:: can be used as inline calculation.\n \"= \"\"\n from aiida.orm.data.structure import StructureData, ase_refine_ce= ll\n\n if len(node.values.keys()) > 1:\n raise ValueError(\"CifDa= ta seems to contain more than one data \"\n \"block= -- multiblock CIF files are not \"\n \"supported y= et\")\n\n name =3D node.values.keys()[0]\n\n original_atoms =3D node.= get_ase(index=3DNone)\n if len(original_atoms) > 1:\n raise Value= Error(\"CifData seems to contain more than one crystal \"\n = \"structure -- such refinement is not supported \"\n = \"yet\")\n\n original_atoms =3D original_atoms[0]\n\n refi= ned_atoms, symmetry =3D ase_refine_cell(original_atoms)\n\n cif =3D CifD= ata(ase=3Drefined_atoms)\n cif.values.dictionary[name] =3D cif.values.di= ctionary.pop(str(0))\n\n # Remove all existing symmetry tags before over= writing:\n for tag in symmetry_tags:\n cif.values[name].RemoveCif= Item(tag)\n\n cif.values[name]['_symmetry_space_group_name_H-M'] =3D sy= mmetry['hm']\n cif.values[name]['_symmetry_space_group_name_Hall'] =3D s= ymmetry['hall']\n cif.values[name]['_symmetry_Int_Tables_number'] = =3D symmetry['tables']\n cif.values[name]['_symmetry_equiv_pos_as_xyz'] = =3D \\\n [ symop_string_from_symop_matrix_tr(symmetry['rotations'][i= ],\n symmetry['translations'][i]= )\n for i in range(0, len(symmetry['rotations'])) ]\n\n # Summa= ry formula has to be calculated from non-reduced set of atoms.\n cif.val= ues[name]['_chemical_formula_sum'] =3D \\\n StructureData(ase=3Dorig= inal_atoms).get_formula(mode=3D'hill',\n = separator=3D' ')\n\n # If the number of reduced atoms= multiplies the number of non-reduced\n # atoms, the new Z value can be = calculated.\n if '_cell_formula_units_Z' in node.values[name].keys():\n = old_Z =3D node.values[name]['_cell_formula_units_Z']\n if len= (original_atoms) % len(refined_atoms):\n new_Z =3D old_Z * len(o= riginal_atoms) / len(refined_atoms)\n cif.values[name]['_cell_fo= rmula_units_Z'] =3D new_Z\n\n return {'cif': cif}\n\n\ndef parse_formula= (formula):\n \"\"\"\n Parses the Hill formulae, written with spaces f= or separators.\n \"\"\"\n import re\n\n contents =3D {}\n for p= art in re.split('\\s+', formula):\n m =3D re.match('(\\D+)([\\.\\d]+= )?', part)\n specie =3D m.group(1)\n quantity =3D m.group(2)\= n if quantity is None:\n quantity =3D 1\n else:\n = if re.match('^\\d+$', quantity):\n quantity =3D i= nt(quantity)\n else:\n quantity =3D float(quantit= y)\n contents[specie] =3D quantity\n return contents\n\n\nclass C= ifData(SinglefileData):\n \"\"\"\n Wrapper for Crystallographic Inter= change File (CIF)\n\n .. note:: the file (physical) is held as the autho= ritative source of\n information, so all conversions are done throug= h the physical file:\n when setting ``ase`` or ``values``, a physica= l CIF file is generated\n first, the values are updated from the phy= sical CIF file.\n \"\"\"\n _set_incompatibilities =3D [(\"ase\", \"fi= le\"), (\"ase\", \"values\"),\n (\"file\", \"v= alues\")]\n\n @classmethod\n def from_md5(cls, md5):\n \"\"\"\= n Return a list of all CIF files that match a given MD5 hash.\n\n = .. note:: the hash has to be stored in a ``_md5`` attribute,\n = otherwise the CIF file will not be found.\n \"\"\"\n quer= yset =3D cls.query(dbattributes__key=3D'md5', dbattributes__tval=3Dmd5)\n = return list(queryset)\n\n @classmethod\n def get_or_create(cls,= filename, use_first=3DFalse, store_cif=3DTrue):\n \"\"\"\n P= ass the same parameter of the init; if a file with the same md5\n is= found, that CifData is returned.\n\n :param filename: an absolute f= ilename on disk\n :param use_first: if False (default), raise an exc= eption if more than \\\n one CIF file is found.\\\n = If it is True, instead, use the first available CIF file.\n := param bool store_cif: If false, the CifData objects are not stored in\n = the database. default=3DTrue.\n :return (cif, created): = where cif is the CifData object, and create is either\\\n True i= f the object was created, or False if the object was retrieved\\\n = from the DB.\n \"\"\"\n import aiida.common.utils\n = import os\n from aiida.common.exceptions import ParsingError\n\n = if not os.path.abspath(filename):\n raise ValueError(\"file= name must be an absolute path\")\n md5 =3D aiida.common.utils.md5_fi= le(filename)\n\n cifs =3D cls.from_md5(md5)\n if len(cifs) = =3D=3D 0:\n if store_cif:\n instance =3D cls(file= =3Dfilename).store()\n return (instance, True)\n = else:\n instance =3D cls(file=3Dfilename)\n r= eturn (instance, True)\n else:\n if len(cifs) > 1:\n = if use_first:\n return (cifs[0], False)\n = else:\n raise ValueError(\"More than one cop= y of a CIF file \"\n \"with the same MD= 5 has been found in \"\n \"the DB. pks= =3D{}\".format(\n \",\".join([str(i.pk) for i in cif= s])))\n else:\n return (cifs[0], False)\n\n de= f _get_aiida_structure(self, converter=3D'ase', store=3DFalse, **kwargs):\n= \"\"\"\n Creates :py:class:`aiida.orm.data.structure.Structu= reData`.\n\n :param converter: specify the converter. Default 'ase'.= \n :param store: if True, intermediate calculation gets stored in th= e\n AiiDA database for record. Default False.\n :param pr= imitive_cell: if True, primitive cell is returned,\n conventiona= l cell if False. Default False.\n :return: :py:class:`aiida.orm.data= .structure.StructureData` node.\n \"\"\"\n from aiida.orm.dat= a.parameter import ParameterData\n import cif # This same module\n\= n param =3D ParameterData(dict=3Dkwargs)\n try:\n = conv_f =3D getattr(cif, '_get_aiida_structure_{}_inline'.format(converter))= \n except AttributeError:\n raise ValueError(\"No such co= nverter '{}' available\".format(converter))\n ret_dict =3D conv_f(ci= f=3Dself, parameters=3Dparam, store=3Dstore)\n return ret_dict['stru= cture']\n\n @property\n def ase(self):\n \"\"\"\n ASE o= bject, representing the CIF.\n\n .. note:: requires ASE module.\n = \"\"\"\n if self._ase is None:\n self._ase =3D self.= get_ase()\n return self._ase\n\n def get_ase(self, **kwargs):\n = \"\"\"\n Returns ASE object, representing the CIF. This functi= on differs\n from the property ``ase`` by the possibility to pass th= e keyworded\n arguments (kwargs) to ase.io.cif.read_cif().\n\n = .. note:: requires ASE module.\n \"\"\"\n if not kwargs and= self._ase:\n return self.ase\n else:\n from a= se.io.cif import read_cif\n return read_cif(self._get_folder_pat= hsubfolder.open(self.filename),\n **kwargs)\n\n = def set_ase(self, aseatoms):\n import tempfile\n cif =3D c= if_from_ase(aseatoms)\n with tempfile.NamedTemporaryFile() as f:\n = f.write(pycifrw_from_cif(cif, loops=3Dase_loops).WriteOut())\n = f.flush()\n self.set_file(f.name)\n\n @ase.setter\n = def ase(self, aseatoms):\n self.set_ase(aseatoms)\n\n @propert= y\n def values(self):\n \"\"\"\n PyCifRW structure, repres= enting the CIF datablocks.\n\n .. note:: requires PyCifRW module.\n = \"\"\"\n if self._values is None:\n import CifFile= \n self._values =3D CifFile.ReadCif(self.get_file_abs_path())\n = return self._values\n\n def set_values(self, values):\n im= port tempfile\n with tempfile.NamedTemporaryFile() as f:\n = f.write(values.WriteOut())\n f.flush()\n self.set_f= ile(f.name)\n\n @values.setter\n def values(self, values):\n s= elf.set_values(values)\n\n def __init__(self, **kwargs):\n \"\"\"= \n Initialises an instance of CifData.\n \"\"\"\n supe= r(CifData, self).__init__(**kwargs)\n self._values =3D None\n = self._ase =3D None\n\n def store(self, *args, **kwargs):\n \"\"\= "\n Store the node.\n \"\"\"\n self._set_attr('md5', s= elf.generate_md5())\n return super(CifData, self).store(*args, **kwa= rgs)\n\n def set_file(self, filename):\n \"\"\"\n Set the = file. If the source is set and the MD5 checksum of new file\n is dif= ferent from the source, the source has to be deleted.\n \"\"\"\n = super(CifData, self).set_file(filename)\n md5sum =3D self.genera= te_md5()\n if isinstance(self.source, dict) and \\\n self.s= ource.get('source_md5', None) is not None and \\\n self.source['so= urce_md5'] !=3D md5sum:\n self.source =3D {}\n self._set_= attr('md5', md5sum)\n self._values =3D None\n self._ase =3D N= one\n self._set_attr('formulae', self.get_formulae())\n self.= _set_attr('spacegroup_numbers', self.get_spacegroup_numbers())\n\n def g= et_formulae(self, mode=3D'sum'):\n \"\"\"\n Get the formula.\= n \"\"\"\n formula_tag =3D \"_chemical_formula_{}\".format(mo= de)\n formulae =3D []\n for datablock in self.values.keys():\= n formula =3D None\n if formula_tag in self.values[da= tablock].keys():\n formula =3D self.values[datablock][formul= a_tag]\n formulae.append(formula)\n return formulae\n\n = def get_spacegroup_numbers(self):\n \"\"\"\n Get the spaceg= roup international number.\n \"\"\"\n spg_tags =3D [\"_space_= group.it_number\", \"_space_group_it_number\",\n \"_symm= etry_int_tables_number\"]\n spacegroup_numbers =3D []\n for d= atablock in self.values.keys():\n spacegroup_number =3D None\n = correct_tags =3D [tag for tag in spg_tags\n = if tag in self.values[datablock].keys()]\n if correct_tags= :\n try:\n spacegroup_number =3D int(self= .values[datablock][correct_tags[0]])\n except ValueError:\n = pass\n spacegroup_numbers.append(spacegroup_n= umber)\n return spacegroup_numbers\n\n def has_partial_occupancie= s(self):\n \"\"\"\n Check if there are float values in the at= om occupancies.\n :return: True if there are partial occupancies, Fa= lse\n otherwise.\n \"\"\"\n # precision\n epsil= on =3D 1e-6\n tag =3D \"_atom_site_occupancy\"\n partial_occu= pancies =3D False\n for datablock in self.values.keys():\n = if tag in self.values[datablock].keys():\n for site in sel= f.values[datablock][tag]:\n # find the float number in t= he string\n bracket =3D site.find('(')\n = if bracket =3D=3D -1:\n # no bracket found\n = if abs(float(site)-1) > epsilon:\n = partial_occupancies =3D True\n else:\n = # bracket, cut string\n if abs(float(si= te[0:bracket])-1)> epsilon:\n partial_occupancie= s =3D True\n\n return partial_occupancies\n\n def has_attached_hy= drogens(self):\n \"\"\"\n Check if there are hydrogens withou= t coordinates, specified\n as attached to the atoms of the structure= .\n :return: True if there are attached hydrogens, False otherwise.\= n \"\"\"\n tag =3D '_atom_site_attached_hydrogens'\n f= or datablock in self.values.keys():\n if tag in self.values[data= block].keys():\n for value in self.values[datablock][tag]:\n= if value !=3D '.' and value !=3D '?' and value !=3D '0'= :\n return True\n return False\n\n def gen= erate_md5(self):\n \"\"\"\n Generate MD5 hash of the file's c= ontents on-the-fly.\n \"\"\"\n import aiida.common.utils\n = from aiida.common.exceptions import ValidationError\n\n abspath= =3D self.get_file_abs_path()\n if not abspath:\n raise V= alidationError(\"No valid CIF was passed!\")\n\n return aiida.common= .utils.md5_file(abspath)\n\n def _prepare_cif(self):\n \"\"\"\n = Write the given CIF file to a string of format CIF.\n \"\"\"\n= # If values have been changed and node is not stored,\n # th= e file is updated.\n if self._values and not self.is_stored:\n = self.values =3D self._values\n with self._get_folder_pathsubfo= lder.open(self.filename) as f:\n return f.read()\n\n def _pre= pare_tcod(self, **kwargs):\n \"\"\"\n Write the given CIF to = a string of format TCOD CIF.\n \"\"\"\n from aiida.tools.dbex= porters.tcod import export_cif\n return export_cif(self,**kwargs)\n\= n def _get_object_ase(self):\n \"\"\"\n Converts CifData t= o ase.Atoms\n\n :return: an ase.Atoms object\n \"\"\"\n = return self.ase\n\n def _get_object_pycifrw(self):\n \"\"\"\n = Converts CifData to PyCIFRW.CifFile\n\n :return: a PyCIFRW.Cif= File object\n \"\"\"\n return self.values\n\n def _validat= e(self):\n \"\"\"\n Validate the structure.\n \"\"\"\n= from aiida.common.exceptions import ValidationError\n\n supe= r(CifData, self)._validate()\n\n try:\n attr_md5 =3D self= .get_attr('md5')\n except AttributeError:\n raise Validat= ionError(\"attribute 'md5' not set.\")\n md5 =3D self.generate_md5()= \n if attr_md5 !=3D md5:\n raise ValidationError(\"Attrib= ute 'md5' says '{}' but '{}' was \"\n \"pa= rsed instead.\".format(\n attr_md5, md5))\n", "function_name= ": "_get_aiida_structure_ase_inline"}, "4951": {"kinds": [{"symbols": ["Na"= ], "weights": [1.0], "mass": 22.98977, "name": "Na"}, {"symbols": ["W"], "m= ass": 183.85, "weights": [1.0], "name": "W"}, {"symbols": ["O"], "mass": 15= .9994, "weights": [1.0], "name": "O"}], "pbc3": true, "pbc2": true, "pbc1":= true, "sites": [{"position": [0.0, 0.0, 0.0], "kind_name": "Na"}, {"positi= on": [1.925, 1.925, 1.925], "kind_name": "W"}, {"position": [1.925, 1.925, = 0.0], "kind_name": "O"}, {"position": [1.925, 1.17872254417933e-16, 1.925],= "kind_name": "O"}, {"position": [2.35744508835865e-16, 1.925, 1.925], "kin= d_name": "O"}], "cell": [[3.85, 0.0, 0.0], [2.35744508835865e-16, 3.85, 0.0= ], [2.35744508835865e-16, 2.35744508835865e-16, 3.85]]}, "4976": {"kinds": = [{"symbols": ["Na"], "weights": [1.0], "mass": 22.98977, "name": "Na"}, {"s= ymbols": ["W"], "mass": 183.85, "weights": [1.0], "name": "W"}, {"symbols":= ["O"], "mass": 15.9994, "weights": [1.0], "name": "O"}], "pbc3": true, "pb= c2": true, "pbc1": true, "sites": [{"position": [0.0, 0.0, 0.0], "kind_name= ": "Na"}, {"position": [1.9430422327745, 1.9430422327745, 1.9430422327745],= "kind_name": "W"}, {"position": [1.9430422327745, 1.9430422327745, 0.0], "= kind_name": "O"}, {"position": [1.9430422327745, 0.0, 1.9430422327745], "ki= nd_name": "O"}, {"position": [0.0, 1.9430422327745, 1.9430422327745], "kind= _name": "O"}], "cell": [[3.88608446554899, 0.0, 0.0], [0.0, 3.8860844655489= 9, 0.0], [0.0, 0.0, 3.88608446554899]]}}} ; quoted-printable 14 aiida/metadata.json 7a05e7807f7340af2989f4b24f2f3bdd 4e45c6506df1b1a69e2a645873f2a28558da7bf0 ? ? '{"export_version": "0.2", "aiida_version": "0.6.0", "unique_identifiers": {"aiida.backends.djsite.db.models.DbComputer": "uuid", "aiida.backends.djsite.db.models.DbGroup": "uuid", "aiida.backends.djsite.db.models.DbUser": "email", "aiida.backends.djsite.db.models.DbNode": "uuid", "aiida.backends.djsite.db.models.DbAttribute": null, "aiida.backends.djsite.db.models.DbLink": null}, "all_fields_info": {"aiida.backends.djsite.db.models.DbComputer": {"description": {}, "transport_params": {}, "hostname": {}, "enabled": {}, "name": {}, "transport_type": {}, "metadata": {}, "scheduler_type": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbLink": {"input": {"related_name": "output_links", "requires": "aiida.backends.djsite.db.models.DbNode"}, "label": {}, "type": {}, "output": {"related_name": "input_links", "requires": "aiida.backends.djsite.db.models.DbNode"}}, "aiida.backends.djsite.db.models.DbUser": {"first_name": {}, "last_name": {}, "email": {}, "institution": {}}, "aiida.backends.djsite.db.models.DbNode": {"nodeversion": {}, "description": {}, "dbcomputer": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbComputer"}, "ctime": {"convert_type": "date"}, "user": {"related_name": "dbnodes", "requires": "aiida.backends.djsite.db.models.DbUser"}, "mtime": {"convert_type": "date"}, "label": {}, "type": {}, "public": {}, "uuid": {}}, "aiida.backends.djsite.db.models.DbAttribute": {"dbnode": {"related_name": "dbattributes", "requires": "aiida.backends.djsite.db.models.DbNode"}, "dval": {"convert_type": "date"}, "datatype": {}, "fval": {}, "tval": {}, "key": {}, "ival": {}, "bval": {}}, "aiida.backends.djsite.db.models.DbGroup": {"description": {}, "name": {}, "user": {"related_name": "dbgroups", "requires": "aiida.backends.djsite.db.models.DbUser"}, "time": {"convert_type": "date"}, "type": {}, "uuid": {}}}}' . 15 aiida/nodes/ . . ? ? . . 16 aiida/nodes/02/ . . ? ? . . 17 aiida/nodes/02/1d/ . . ? ? . . 18 aiida/nodes/02/1d/2b19-c749-4fcb-8918-e3ffc685b666/ . . ? ? . . 19 aiida/nodes/02/1d/2b19-c749-4fcb-8918-e3ffc685b666/path/ . . ? ? . . 20 aiida/nodes/02/1d/2b19-c749-4fcb-8918-e3ffc685b666/path/w_pbesol_v1.2.uspp.F.UPF 78d6efd6ad550bd5be97e9711072ceda b634731e8cc7ae6eedebaf156309ba7b48a25487 ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.45000000000 -5.88060743600 5P 5 1 6.00 0.00000000000 1.50000000000 -3.24310012100 5D 5 2 3.90 0.00000000000 1.70000000000 -0.39155242900 6S 6 0 2.00 0.00000000000 1.45000000000 -0.47231555900 6P 6 1 0.00 0.00000000000 1.50000000000 -0.13689874700 0 Version Number W Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 14.00000000000 Z valence -158.10904562700 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 923 Number of points in mesh 5 8 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 3.90 6S 0 2.00 6P 1 0.00 0.00000000000E+00 5.72578501080E-07 1.15494443254E-06 1.74726509684E-06 2.34971065624E-06 2.96245418170E-06 3.58567170258E-06 4.21954225720E-06 4.86424794432E-06 5.51997397540E-06 6.18690872784E-06 6.86524379909E-06 7.55517406168E-06 8.25689771925E-06 8.97061636340E-06 9.69653503170E-06 1.04348622665E-05 1.11858101750E-05 1.19495944900E-05 1.27264346318E-05 1.35165537718E-05 1.43201788957E-05 1.51375408696E-05 1.59688745056E-05 1.68144186300E-05 1.76744161512E-05 1.85491141297E-05 1.94387638494E-05 2.03436208895E-05 2.12639451979E-05 2.22000011658E-05 2.31520577042E-05 2.41203883204E-05 2.51052711971E-05 2.61069892721E-05 2.71258303195E-05 2.81620870327E-05 2.92160571082E-05 3.02880433312E-05 3.13783536626E-05 3.24873013275E-05 3.36152049051E-05 3.47623884202E-05 3.59291814364E-05 3.71159191509E-05 3.83229424904E-05 3.95505982094E-05 4.07992389895E-05 4.20692235411E-05 4.33609167062E-05 4.46746895633E-05 4.60109195339E-05 4.73699904909E-05 4.87522928693E-05 5.01582237776E-05 5.15881871126E-05 5.30425936752E-05 5.45218612882E-05 5.60264149166E-05 5.75566867894E-05 5.91131165243E-05 6.06961512533E-05 6.23062457517E-05 6.39438625684E-05 6.56094721592E-05 6.73035530214E-05 6.90265918316E-05 7.07790835856E-05 7.25615317403E-05 7.43744483587E-05 7.62183542564E-05 7.80937791522E-05 8.00012618191E-05 8.19413502401E-05 8.39146017651E-05 8.59215832710E-05 8.79628713248E-05 9.00390523490E-05 9.21507227903E-05 9.42984892906E-05 9.64829688619E-05 9.87047890627E-05 1.00964588179E-04 1.03263015408E-04 1.05600731042E-04 1.07978406662E-04 1.10396725329E-04 1.12856381778E-04 1.15358082622E-04 1.17902546550E-04 1.20490504538E-04 1.23122700056E-04 1.25799889283E-04 1.28522841323E-04 1.31292338429E-04 1.34109176222E-04 1.36974163926E-04 1.39888124596E-04 1.42851895358E-04 1.45866327644E-04 1.48932287443E-04 1.52050655546E-04 1.55222327800E-04 1.58448215364E-04 1.61729244974E-04 1.65066359207E-04 1.68460516749E-04 1.71912692679E-04 1.75423878737E-04 1.78995083621E-04 1.82627333269E-04 1.86321671155E-04 1.90079158592E-04 1.93900875032E-04 1.97787918381E-04 2.01741405311E-04 2.05762471583E-04 2.09852272371E-04 2.14011982596E-04 2.18242797261E-04 2.22545931799E-04 2.26922622416E-04 2.31374126451E-04 2.35901722735E-04 2.40506711958E-04 2.45190417046E-04 2.49954183535E-04 2.54799379964E-04 2.59727398264E-04 2.64739654160E-04 2.69837587574E-04 2.75022663046E-04 2.80296370147E-04 2.85660223910E-04 2.91115765268E-04 2.96664561491E-04 3.02308206641E-04 3.08048322030E-04 3.13886556679E-04 3.19824587803E-04 3.25864121281E-04 3.32006892155E-04 3.38254665124E-04 3.44609235052E-04 3.51072427485E-04 3.57646099173E-04 3.64332138603E-04 3.71132466547E-04 3.78049036606E-04 3.85083835778E-04 3.92238885023E-04 3.99516239850E-04 4.06917990901E-04 4.14446264556E-04 4.22103223543E-04 4.29891067558E-04 4.37812033897E-04 4.45868398101E-04 4.54062474608E-04 4.62396617416E-04 4.70873220765E-04 4.79494719818E-04 4.88263591365E-04 4.97182354533E-04 5.06253571511E-04 5.15479848282E-04 5.24863835379E-04 5.34408228639E-04 5.44115769981E-04 5.53989248195E-04 5.64031499739E-04 5.74245409558E-04 5.84633911911E-04 5.95199991213E-04 6.05946682895E-04 6.16877074272E-04 6.27994305436E-04 6.39301570151E-04 6.50802116776E-04 6.62499249195E-04 6.74396327768E-04 6.86496770296E-04 6.98804053001E-04 7.11321711528E-04 7.24053341957E-04 7.37002601840E-04 7.50173211249E-04 7.63568953845E-04 7.77193677965E-04 7.91051297728E-04 8.05145794162E-04 8.19481216342E-04 8.34061682557E-04 8.48891381494E-04 8.63974573437E-04 8.79315591497E-04 8.94918842850E-04 9.10788810008E-04 9.26930052107E-04 9.43347206213E-04 9.60044988656E-04 9.77028196387E-04 9.94301708351E-04 1.01187048690E-03 1.02973957919E-03 1.04791411868E-03 1.06639932656E-03 1.08520051326E-03 1.10432308002E-03 1.12377252036E-03 1.14355442175E-03 1.16367446713E-03 1.18413843661E-03 1.20495220908E-03 1.22612176395E-03 1.24765318281E-03 1.26955265123E-03 1.29182646050E-03 1.31448100945E-03 1.33752280630E-03 1.36095847051E-03 1.38479473470E-03 1.40903844655E-03 1.43369657082E-03 1.45877619131E-03 1.48428451292E-03 1.51022886368E-03 1.53661669691E-03 1.56345559332E-03 1.59075326321E-03 1.61851754867E-03 1.64675642584E-03 1.67547800720E-03 1.70469054392E-03 1.73440242818E-03 1.76462219563E-03 1.79535852784E-03 1.82662025474E-03 1.85841635724E-03 1.89075596974E-03 1.92364838278E-03 1.95710304572E-03 1.99112956942E-03 2.02573772907E-03 2.06093746690E-03 2.09673889512E-03 2.13315229880E-03 2.17018813879E-03 2.20785705478E-03 2.24616986832E-03 2.28513758594E-03 2.32477140230E-03 2.36508270344E-03 2.40608307002E-03 2.44778428064E-03 2.49019831525E-03 2.53333735860E-03 2.57721380369E-03 2.62184025537E-03 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-1.81371553432E-01 -1.92057421434E-01 -2.03293154898E-01 -2.15098475412E-01 -2.27492812981E-01 -2.40495152160E-01 -2.54123858435E-01 -2.68396483661E-01 -2.83329549792E-01 -2.98938307434E-01 -3.15236470047E-01 -3.32235919425E-01 -3.49946383631E-01 -3.68375082971E-01 -3.87526345418E-01 -4.07401187107E-01 -4.27996859726E-01 -4.49306360779E-01 -4.71317908891E-01 -4.94014380886E-01 -5.17372713618E-01 -5.41363267850E-01 -5.65949158686E-01 -5.91085550969E-01 -6.16718925328E-01 -6.42786316304E-01 -6.69214527876E-01 -6.95919333585E-01 -7.22804665902E-01 -7.49761807427E-01 -7.76668590898E-01 -8.03388624838E-01 -8.29770555863E-01 -8.55647389291E-01 -8.80835884100E-01 -9.05136049517E-01 -9.28330764983E-01 -9.50185557388E-01 -9.70448563639E-01 -9.88850719550E-01 -1.00510620987E+00 -1.01891322774E+00 -1.02995508477E+00 -1.03790172692E+00 -1.04241170286E+00 -1.04313464425E+00 -1.03971430993E+00 -1.03179225094E+00 -1.01901215298E+00 -1.00102490355E+00 -9.77494436634E-01 -9.48104387434E-01 -9.12565592695E-01 -8.70624443993E-01 -8.22072096609E-01 -7.66754499629E-01 -7.04583197275E-01 -6.35546802231E-01 -5.59723013479E-01 -4.77290986075E-01 -3.88543815975E-01 -2.93900820788E-01 -1.93919233653E-01 -8.93048270744E-02 1.90791008596E-02 1.30205060394E-01 2.42877814395E-01 3.55734840580E-01 4.67251845975E-01 5.75754475620E-01 6.79437478941E-01 7.76392676250E-01 8.64647145537E-01 9.42213057094E-01 1.00715055802E+00 1.05764497103E+00 1.09209934787E+00 1.10924301714E+00 1.10825619542E+00 1.08890988479E+00 1.05171913693E+00 9.98106197291E-01 9.33894908197E-01 8.32100431574E-01 7.04492153735E-01 5.59301196569E-01 4.06816696031E-01 2.59466154897E-01 1.31690000071E-01 3.96316925440E-02 1.67479172485E-03 6.85567235613E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 13 Number of nonzero Dij 1 1 -2.68194917781E+00 1 2 -2.81433990800E-01 1 3 1.30747324173E+00 2 2 -6.00318540696E+00 2 3 -5.39684834328E+00 3 3 -7.64246205498E+00 4 4 -3.51465301363E+00 4 5 -1.21737043598E+00 5 5 -1.43545334692E+00 6 6 -1.45184672368E+00 6 7 -5.28715017606E-01 7 7 1.88502902806E+00 8 8 2.88418315468E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.35000000000E+00 2 1.35000000000E+00 3 1.35000000000E+00 4 1.35000000000E+00 5 1.35000000000E+00 6 1.35000000000E+00 7 1.35000000000E+00 1 1 0 i j (l(j)) -2.18159446658E-01 Q_int 0.00000000000E+00 -9.49297229510E-13 -3.86237393958E-12 -8.83994864393E-12 -1.59867768057E-11 -2.54117996740E-11 -3.72282984167E-11 -5.15540537357E-11 -6.85115111563E-11 -8.82279521887E-11 -1.10835671567E-10 -1.36472160782E-10 -1.65280298117E-10 -1.97408545433E-10 -2.33011151915E-10 -2.72248365047E-10 -3.15286649047E-10 -3.62298911040E-10 -4.13464735226E-10 -4.68970625328E-10 -5.29010255613E-10 -5.93784730775E-10 -6.63502854998E-10 -7.38381410515E-10 -8.18645445996E-10 -9.04528575106E-10 -9.96273285590E-10 -1.09413125925E-09 -1.19836370318E-09 -1.30924169271E-09 -1.42704652637E-09 -1.55207009333E-09 -1.68461525389E-09 -1.82499623318E-09 -1.97353902880E-09 -2.13058183279E-09 -2.29647546838E-09 -2.47158384208E-09 -2.65628441169E-09 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0.00000000000E+00 0.00000000000E+00 ; . 21 aiida/nodes/11/ . . ? ? . . 22 aiida/nodes/11/1c/ . . ? ? . . 23 aiida/nodes/11/1c/6b57-f467-403d-812a-3e33cbbb6141/ . . ? ? . . 24 aiida/nodes/11/1c/6b57-f467-403d-812a-3e33cbbb6141/path/ . . ? ? . . 25 aiida/nodes/11/1c/6b57-f467-403d-812a-3e33cbbb6141/raw_input/ . . ? ? . . 26 aiida/nodes/11/1c/6b57-f467-403d-812a-3e33cbbb6141/raw_input/.aiida/ . . ? ? . . 27 aiida/nodes/11/1c/6b57-f467-403d-812a-3e33cbbb6141/raw_input/.aiida/calcinfo.json 328e30d0aad787408f2adabb5708ea8e 6b08092db6778d037add71d8a343d9ba8c4239fd ? ? '{"retrieve_list": ["aiida.out", "./out/aiida.save/data-file.xml", "_scheduler-stdout.txt", "_scheduler-stderr.txt"], "uuid": "111c6b57-f467-403d-812a-3e33cbbb6141", "remote_symlink_list": [], "local_copy_list": [["/home/aiida/.aiida/repository/repository/node/63/75/220a-f725-4945-8727-8a3bfb79bbd3/path/na_pbesol_v1.uspp.F.UPF", "./pseudo/na_pbesol_v1.uspp.F.UPF"], ["/home/aiida/.aiida/repository/repository/node/02/1d/2b19-c749-4fcb-8918-e3ffc685b666/path/w_pbesol_v1.2.uspp.F.UPF", "./pseudo/w_pbesol_v1.2.uspp.F.UPF"], ["/home/aiida/.aiida/repository/repository/node/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF", "./pseudo/o_pbesol_v1.2.uspp.F.UPF"]], "cmdline_params": ["-in", "aiida.in"], "codes_info": [{"cmdline_params": ["mpirun", "-np", "1", "/home/aiida/espresso-5.1/bin/pw.x", "-in", "aiida.in"], "code_uuid": "f1227d49-4863-4741-b8d9-b7293f88580c", "stdout_name": "aiida.out"}], "remote_copy_list": []}' . 28 aiida/nodes/11/1c/6b57-f467-403d-812a-3e33cbbb6141/raw_input/.aiida/job_tmpl.json 93e6773dc35bfbbfad57f68470e287d3 f054984d3fda57d2e7f9c2470200ddf4d98b6390 ? ? '{"codes_run_mode": "SERIAL", "prepend_text": "", "import_sys_environment": true, "job_environment": {}, "sched_output_path": "_scheduler-stdout.txt", "sched_error_path": "_scheduler-stderr.txt", "append_text": "", "submit_as_hold": false, "sched_join_files": false, "max_wallclock_seconds": 600, "job_resource": {"num_cores_per_mpiproc": null, "num_cores_per_machine": null, "num_mpiprocs_per_machine": 1, "num_machines": 1}, "rerunnable": false, "codes_info": [{"cmdline_params": ["mpirun", "-np", "1", "/home/aiida/espresso-5.1/bin/pw.x", "-in", "aiida.in"], "code_uuid": "f1227d49-4863-4741-b8d9-b7293f88580c", "stdout_name": "aiida.out"}], "job_name": "aiida-4953"}' . 29 aiida/nodes/11/1c/6b57-f467-403d-812a-3e33cbbb6141/raw_input/_aiidasubmit.sh 2c69d4c60c12a0bdaa30eaaeb7716a6b a4408194b926b15b5f510efc8686516fdaf3a4e1 ? ? ;#!/bin/bash #PBS -r n #PBS -m n #PBS -N aiida-4953 #PBS -V #PBS -o _scheduler-stdout.txt #PBS -e _scheduler-stderr.txt #PBS -l walltime=00:10:00 #PBS -l select=1:mpiprocs=1 cd "$PBS_O_WORKDIR" 'mpirun' '-np' '1' '/home/aiida/espresso-5.1/bin/pw.x' '-in' 'aiida.in' > 'aiida.out' ; . 30 aiida/nodes/11/1c/6b57-f467-403d-812a-3e33cbbb6141/raw_input/aiida.in 60d4a37717bade75096c294bada544ed e3f59c9086c64ff8b9bb1139e6bdcec06929546c ? ? ;&CONTROL calculation = 'vc-relax' max_seconds = 600 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 1.0000000000d-02 ecutrho = 360 ecutwfc = 45 ibrav = 0 nat = 5 ntyp = 3 occupations = 'smearing' smearing = 'mv' / &ELECTRONS conv_thr = 1.0000000000d-10 / &IONS / &CELL / ATOMIC_SPECIES Na 22.98977 na_pbesol_v1.uspp.F.UPF O 15.9994 o_pbesol_v1.2.uspp.F.UPF W 183.85 w_pbesol_v1.2.uspp.F.UPF ATOMIC_POSITIONS angstrom Na 0.0000000000 0.0000000000 0.0000000000 W 1.9250000000 1.9250000000 1.9250000000 O 1.9250000000 1.9250000000 0.0000000000 O 1.9250000000 0.0000000000 1.9250000000 O 0.0000000000 1.9250000000 1.9250000000 K_POINTS automatic 4 4 4 0 0 0 CELL_PARAMETERS angstrom 3.8500000000 0.0000000000 0.0000000000 0.0000000000 3.8500000000 0.0000000000 0.0000000000 0.0000000000 3.8500000000 ; . 31 aiida/nodes/11/1c/6b57-f467-403d-812a-3e33cbbb6141/raw_input/out/ . . ? ? . . 32 aiida/nodes/11/1c/6b57-f467-403d-812a-3e33cbbb6141/raw_input/pseudo/ . . ? ? . . 33 aiida/nodes/11/20/ . . ? ? . . 34 aiida/nodes/11/20/a810-f3a6-4854-ac37-43f36e75713a/ . . ? ? . . 35 aiida/nodes/11/20/a810-f3a6-4854-ac37-43f36e75713a/path/ . . ? ? . . 36 aiida/nodes/11/20/a810-f3a6-4854-ac37-43f36e75713a/path/_scheduler-stderr.txt fd68d975d8df45f4b2bacb95d8276ec0 c0b42fb7c472d0b4ce27c830c40ed9399baf5288 ? ? ;STOP 2 -------------------------------------------------------------------------- mpirun noticed that the job aborted, but has no info as to the process that caused that situation. -------------------------------------------------------------------------- ; . 37 aiida/nodes/11/20/a810-f3a6-4854-ac37-43f36e75713a/path/_scheduler-stdout.txt d41d8cd98f00b204e9800998ecf8427e da39a3ee5e6b4b0d3255bfef95601890afd80709 ? ? ; ; . 38 aiida/nodes/11/20/a810-f3a6-4854-ac37-43f36e75713a/path/aiida.out 73ee4c550e59149e9aa3d4fb48184955 dff2313f0031bad49cd6c0853eb92bf88895d2f9 ? ? ; Program PWSCF v.5.1 starts on 4Nov2016 at 16:43:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1513 757 241 44299 15659 2721 bravais-lattice index = 0 lattice parameter (alat) = 7.2754 a.u. unit-cell volume = 385.1047 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 41.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 360.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0) nstep = 50 celldm(1)= 7.275446 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Na read from file: ./pseudo/na_pbesol_v1.uspp.F.UPF MD5 check sum: 86b8afc3d821288aded3a771dc85b14b Pseudo is Ultrasoft, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 819 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.250 1.250 1.250 1.250 1.250 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for W read from file: ./pseudo/w_pbesol_v1.2.uspp.F.UPF MD5 check sum: 78d6efd6ad550bd5be97e9711072ceda Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 atomic species valence mass pseudopotential Na 9.00 22.98977 Na( 1.00) O 6.00 15.99940 O ( 1.00) W 14.00 183.85000 W ( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Na tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 W tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Na tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 W tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 44299 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 15659 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 1986, 25) NL pseudopotentials 2.36 Mb ( 1986, 78) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.34 Mb ( 44299) G-vector shells 0.34 Mb ( 44299) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.03 Mb ( 1986, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 78, 25) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.063448 starting charge 40.89325, renormalised to 41.00000 negative rho (up, down): 6.361E-02 0.000E+00 Starting wfc are 30 randomized atomic wfcs total cpu time spent up to now is 16.6 secs per-process dynamical memory: 46.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 6.432E-02 0.000E+00 total cpu time spent up to now is 21.2 secs total energy = -350.31854035 Ry Harris-Foulkes estimate = -351.32861304 Ry estimated scf accuracy < 1.29577864 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-03, avg # of iterations = 3.2 negative rho (up, down): 6.669E-02 0.000E+00 total cpu time spent up to now is 27.1 secs total energy = -350.28412665 Ry Harris-Foulkes estimate = -351.69524296 Ry estimated scf accuracy < 3.44967877 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-03, avg # of iterations = 2.9 negative rho (up, down): 6.604E-02 0.000E+00 total cpu time spent up to now is 32.6 secs total energy = -350.98507699 Ry Harris-Foulkes estimate = -351.00190269 Ry estimated scf accuracy < 0.04509858 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 2.2 negative rho (up, down): 6.627E-02 0.000E+00 total cpu time spent up to now is 37.6 secs total energy = -350.98639692 Ry Harris-Foulkes estimate = -350.98952419 Ry estimated scf accuracy < 0.00633781 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 3.9 negative rho (up, down): 6.641E-02 0.000E+00 total cpu time spent up to now is 42.9 secs total energy = -350.98817536 Ry Harris-Foulkes estimate = -350.98841087 Ry estimated scf accuracy < 0.00069292 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 2.0 negative rho (up, down): 6.661E-02 0.000E+00 total cpu time spent up to now is 47.7 secs total energy = -350.98817342 Ry Harris-Foulkes estimate = -350.98823115 Ry estimated scf accuracy < 0.00010650 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 2.9 negative rho (up, down): 6.667E-02 0.000E+00 total cpu time spent up to now is 52.4 secs total energy = -350.98820219 Ry Harris-Foulkes estimate = -350.98820287 Ry estimated scf accuracy < 0.00000231 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-09, avg # of iterations = 2.0 negative rho (up, down): 6.680E-02 0.000E+00 total cpu time spent up to now is 57.1 secs total energy = -350.98820189 Ry Harris-Foulkes estimate = -350.98820240 Ry estimated scf accuracy < 0.00000075 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.9 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 62.2 secs total energy = -350.98820214 Ry Harris-Foulkes estimate = -350.98820229 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-10, avg # of iterations = 2.0 negative rho (up, down): 6.676E-02 0.000E+00 total cpu time spent up to now is 66.9 secs total energy = -350.98820219 Ry Harris-Foulkes estimate = -350.98820219 Ry estimated scf accuracy < 8.2E-10 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-12, avg # of iterations = 3.9 negative rho (up, down): 6.676E-02 0.000E+00 total cpu time spent up to now is 73.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1935 PWs) bands (ev): -64.7138 -41.0492 -29.0456 -29.0456 -29.0456 -13.1247 -13.1247 -13.1247 -9.6879 -8.7422 -8.7422 5.3713 5.3713 5.3713 7.2228 7.2228 7.2228 7.5816 7.5816 7.5816 9.8243 9.8243 9.8243 13.6053 14.8472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 1956 PWs) bands (ev): -64.7138 -41.0490 -29.0832 -29.0439 -29.0439 -13.1464 -13.1239 -13.1239 -9.4443 -8.7284 -8.3270 3.8724 5.2866 5.2866 6.2164 6.3037 6.3037 7.0089 7.4861 7.4861 9.8692 11.6174 11.6174 14.6417 14.8561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4924 0.4924 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 1984 PWs) bands (ev): -64.7139 -41.0488 -29.1204 -29.0422 -29.0422 -13.1676 -13.1230 -13.1230 -9.2967 -8.7146 -7.6880 2.1084 5.0905 5.0905 5.6682 5.8652 5.8652 6.8078 7.4830 7.4830 9.9156 13.0922 13.0922 14.8638 16.4831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 1967 PWs) bands (ev): -64.7138 -41.0488 -29.0813 -29.0812 -29.0422 -13.1447 -13.1362 -13.1227 -9.1910 -8.4147 -8.2316 3.8425 3.8773 4.5741 5.2543 5.8891 6.5932 6.6117 6.8717 7.6465 11.5554 11.7254 12.4213 15.3730 16.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8247 0.0871 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 1986 PWs) bands (ev): -64.7139 -41.0485 -29.1184 -29.0794 -29.0403 -13.1567 -13.1348 -13.1216 -9.0771 -8.3113 -7.6550 2.1187 3.6473 4.0206 5.1056 5.5338 6.2486 6.6604 6.7572 7.8052 11.6652 13.1093 13.5880 15.8270 17.2834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2626 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 1956 PWs) bands (ev): -64.7139 -41.0483 -29.1159 -29.1159 -29.0379 -13.1466 -13.1466 -13.1203 -9.0088 -7.6215 -7.6215 2.1094 2.1524 2.9519 5.1210 5.1210 6.3535 6.3535 6.5442 8.4056 13.1275 13.1275 14.4785 16.1089 18.1556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 1953 PWs) bands (ev): -64.7139 -41.0485 -29.0798 -29.0788 -29.0788 -13.1415 -13.1337 -13.1337 -8.7393 -8.2206 -8.2206 3.8209 3.8832 3.8832 4.5892 4.5892 4.6852 7.4609 7.4609 7.7889 12.2215 12.5700 12.5700 16.3330 18.2561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 1952 PWs) bands (ev): -64.7139 -41.0483 -29.1157 -29.0775 -29.0767 -13.1498 -13.1335 -13.1312 -8.5467 -8.2096 -7.6335 2.1298 3.6283 3.8488 3.9894 4.0311 4.6753 7.5698 7.5713 7.9381 12.4831 13.5114 13.7145 17.2278 18.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 1972 PWs) bands (ev): -64.7139 -41.0480 -29.1138 -29.1138 -29.0754 -13.1431 -13.1431 -13.1300 -8.3753 -7.6118 -7.6118 2.1173 2.1686 3.0482 3.8177 3.8177 4.1506 7.7644 7.7644 8.4168 13.6342 13.6342 14.4989 16.9962 18.8667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 1904 PWs) bands (ev): -64.7139 -41.0478 -29.1109 -29.1109 -29.1109 -13.1396 -13.1396 -13.1396 -7.6019 -7.6019 -7.6019 2.1256 2.1256 2.2240 3.1478 3.1478 3.1478 8.4282 8.4282 8.4282 14.5198 14.5198 14.5198 16.1807 20.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.6350 ev ! total energy = -350.98820219 Ry Harris-Foulkes estimate = -350.98820219 Ry estimated scf accuracy < 9.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -131.73802221 Ry hartree contribution = 85.41282287 Ry xc contribution = -76.85960177 Ry ewald contribution = -227.80170332 Ry smearing contrib. (-TS) = -0.00169775 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.676E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.676E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 67.94 0.00046183 0.00000000 0.00000000 67.94 0.00 0.00 0.00000000 0.00046183 0.00000000 0.00 67.94 0.00 0.00000000 0.00000000 0.00046183 0.00 0.00 67.94 kinetic stress (kbar) 26654.12 0.00 0.00 0.00 26654.12 0.00 0.00 0.00 26654.12 local stress (kbar) 17321.70 0.00 0.00 0.00 17321.70 0.00 0.00 0.00 17321.70 nonloc. stress (kbar) -18362.91 0.00 0.00 0.00 -18362.91 0.00 0.00 0.00 -18362.91 hartree stress (kbar) 10875.53 -0.00 -0.00 -0.00 10875.53 -0.00 -0.00 -0.00 10875.53 exc-cor stress (kbar) 2846.69 -0.00 0.00 -0.00 2846.69 -0.00 0.00 -0.00 2846.69 corecor stress (kbar) -10261.43 -0.00 0.00 -0.00 -10261.43 0.00 0.00 0.00 -10261.43 ewald stress (kbar) -29005.78 -0.00 -0.00 -0.00 -29005.78 -0.00 -0.00 -0.00 -29005.78 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -350.9882021920 Ry new trust radius = 0.0453146126 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 398.59814 a.u.^3 ( 59.06615 Ang^3 ) CELL_PARAMETERS (angstrom) 3.894450803 0.000000000 0.000000000 0.000000000 3.894450803 0.000000000 0.000000000 0.000000000 3.894450803 ATOMIC_POSITIONS (angstrom) Na 0.000000000 0.000000000 0.000000000 W 1.947225402 1.947225402 1.947225402 O 1.947225402 1.947225402 0.000000000 O 1.947225402 0.000000000 1.947225402 O 0.000000000 1.947225402 1.947225402 Writing output data file aiida.save Check: negative starting charge= -0.063448 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.063488 negative rho (up, down): 6.895E-02 0.000E+00 extrapolated charge 42.38433, renormalised to 41.00000 total cpu time spent up to now is 126.8 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.8 negative rho (up, down): 6.614E-02 0.000E+00 total cpu time spent up to now is 134.7 secs total energy = -350.82239141 Ry Harris-Foulkes estimate = -347.46881420 Ry estimated scf accuracy < 0.10415594 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 3.9 negative rho (up, down): 6.670E-02 0.000E+00 total cpu time spent up to now is 141.1 secs total energy = -350.99202251 Ry Harris-Foulkes estimate = -351.06654547 Ry estimated scf accuracy < 0.18170862 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 2.1 negative rho (up, down): 6.673E-02 0.000E+00 total cpu time spent up to now is 146.7 secs total energy = -350.99751989 Ry Harris-Foulkes estimate = -351.00478248 Ry estimated scf accuracy < 0.03308324 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-05, avg # of iterations = 1.3 negative rho (up, down): 6.672E-02 0.000E+00 total cpu time spent up to now is 151.3 secs total energy = -350.99806855 Ry Harris-Foulkes estimate = -350.99829041 Ry estimated scf accuracy < 0.01888484 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 1.0 negative rho (up, down): 6.672E-02 0.000E+00 total cpu time spent up to now is 155.4 secs total energy = -350.99783112 Ry Harris-Foulkes estimate = -350.99809308 Ry estimated scf accuracy < 0.01838576 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-05, avg # of iterations = 1.0 negative rho (up, down): 6.668E-02 0.000E+00 total cpu time spent up to now is 159.9 secs total energy = -350.99610574 Ry Harris-Foulkes estimate = -350.99783731 Ry estimated scf accuracy < 0.01762642 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-05, avg # of iterations = 1.0 negative rho (up, down): 6.646E-02 0.000E+00 total cpu time spent up to now is 164.3 secs total energy = -350.98803501 Ry Harris-Foulkes estimate = -350.99616298 Ry estimated scf accuracy < 0.01350764 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-05, avg # of iterations = 2.3 negative rho (up, down): 6.645E-02 0.000E+00 total cpu time spent up to now is 169.2 secs total energy = -350.99057950 Ry Harris-Foulkes estimate = -350.99062939 Ry estimated scf accuracy < 0.00039044 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-07, avg # of iterations = 2.4 negative rho (up, down): 6.649E-02 0.000E+00 total cpu time spent up to now is 173.9 secs total energy = -350.99058625 Ry Harris-Foulkes estimate = -350.99059404 Ry estimated scf accuracy < 0.00025843 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-07, avg # of iterations = 1.0 negative rho (up, down): 6.658E-02 0.000E+00 total cpu time spent up to now is 178.7 secs total energy = -350.99057067 Ry Harris-Foulkes estimate = -350.99058755 Ry estimated scf accuracy < 0.00022420 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-07, avg # of iterations = 1.0 negative rho (up, down): 6.673E-02 0.000E+00 total cpu time spent up to now is 183.1 secs total energy = -350.99053878 Ry Harris-Foulkes estimate = -350.99057731 Ry estimated scf accuracy < 0.00015410 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 1.8 negative rho (up, down): 6.674E-02 0.000E+00 total cpu time spent up to now is 187.4 secs total energy = -350.99054165 Ry Harris-Foulkes estimate = -350.99054635 Ry estimated scf accuracy < 0.00005099 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 1.0 negative rho (up, down): 6.685E-02 0.000E+00 total cpu time spent up to now is 191.7 secs total energy = -350.99054763 Ry Harris-Foulkes estimate = -350.99054232 Ry estimated scf accuracy < 0.00003655 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-08, avg # of iterations = 3.6 negative rho (up, down): 6.647E-02 0.000E+00 total cpu time spent up to now is 197.0 secs total energy = -350.99051643 Ry Harris-Foulkes estimate = -350.99059045 Ry estimated scf accuracy < 0.00013387 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-08, avg # of iterations = 3.3 negative rho (up, down): 6.665E-02 0.000E+00 total cpu time spent up to now is 202.1 secs total energy = -350.99053518 Ry Harris-Foulkes estimate = -350.99053806 Ry estimated scf accuracy < 0.00000520 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.0 negative rho (up, down): 6.675E-02 0.000E+00 total cpu time spent up to now is 207.6 secs total energy = -350.99053579 Ry Harris-Foulkes estimate = -350.99053601 Ry estimated scf accuracy < 0.00000068 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 3.0 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 212.2 secs total energy = -350.99053580 Ry Harris-Foulkes estimate = -350.99053587 Ry estimated scf accuracy < 0.00000028 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-10, avg # of iterations = 1.3 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 216.3 secs total energy = -350.99053574 Ry Harris-Foulkes estimate = -350.99053581 Ry estimated scf accuracy < 0.00000013 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 2.2 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 221.7 secs total energy = -350.99053576 Ry Harris-Foulkes estimate = -350.99053576 Ry estimated scf accuracy < 5.2E-10 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-12, avg # of iterations = 3.3 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 227.0 secs total energy = -350.99053576 Ry Harris-Foulkes estimate = -350.99053576 Ry estimated scf accuracy < 2.7E-10 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-13, avg # of iterations = 1.8 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 231.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1935 PWs) bands (ev): -65.3633 -41.5392 -29.6392 -29.6392 -29.6392 -13.6121 -13.6121 -13.6121 -9.9988 -9.0783 -9.0783 4.9285 4.9285 4.9285 6.8086 6.8086 6.8086 7.1019 7.1019 7.1019 9.2928 9.2928 9.2928 12.9835 13.9780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2471 ( 1956 PWs) bands (ev): -65.3634 -41.5390 -29.6711 -29.6378 -29.6378 -13.6299 -13.6114 -13.6114 -9.7699 -9.0659 -8.7077 3.4572 4.8798 4.8798 5.8228 5.8811 5.8811 6.6086 7.0189 7.0189 9.3339 11.0054 11.0054 13.9809 13.9868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4859 0.4859 0.0000 0.0000 k = 0.0000 0.0000-0.4943 ( 1984 PWs) bands (ev): -65.3634 -41.5388 -29.7027 -29.6365 -29.6365 -13.6473 -13.6106 -13.6106 -9.6285 -9.0534 -8.1418 1.7861 4.7510 4.7510 5.3010 5.3977 5.3977 6.4201 7.0178 7.0178 9.3764 12.4005 12.4005 13.9942 15.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2471 0.2471 ( 1967 PWs) bands (ev): -65.3634 -41.5388 -29.6694 -29.6694 -29.6365 -13.6285 -13.6219 -13.6104 -9.5284 -8.7891 -8.6212 3.4487 3.4742 4.2129 4.8617 5.5229 6.1944 6.2162 6.3719 7.2119 10.9462 11.1058 11.7749 14.5687 15.2727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8045 0.0994 0.0000 0.0000 0.0000 k = 0.0000 0.2471-0.4943 ( 1986 PWs) bands (ev): -65.3634 -41.5386 -29.7010 -29.6679 -29.6350 -13.6388 -13.6207 -13.6095 -9.4145 -8.6961 -8.1126 1.7962 3.3643 3.5929 4.7666 5.1417 5.8673 6.2534 6.2619 7.3638 11.0484 12.4157 12.8772 14.9083 16.5990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2770 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4943-0.4943 ( 1956 PWs) bands (ev): -65.3634 -41.5384 -29.6988 -29.6988 -29.6329 -13.6308 -13.6308 -13.6083 -9.3423 -8.0829 -8.0829 1.7974 1.8144 2.6964 4.7824 4.7824 5.9687 5.9687 6.0096 7.9346 12.4321 12.4321 13.7136 15.1671 17.4721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2471 0.2471 0.2471 ( 1953 PWs) bands (ev): -65.3634 -41.5386 -29.6683 -29.6673 -29.6673 -13.6261 -13.6198 -13.6198 -9.1162 -8.6109 -8.6109 3.4452 3.4879 3.4879 4.2618 4.2618 4.2761 7.0297 7.0297 7.3484 11.5836 11.9136 11.9136 15.6625 17.2720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2471 0.2471-0.4943 ( 1952 PWs) bands (ev): -65.3634 -41.5384 -29.6986 -29.6663 -29.6656 -13.6332 -13.6196 -13.6177 -8.9307 -8.6006 -8.0932 1.8071 3.3446 3.5585 3.5802 3.6177 4.3128 7.1337 7.1358 7.4913 11.8300 12.8047 12.9940 16.5793 17.2593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2471-0.4943-0.4943 ( 1972 PWs) bands (ev): -65.3634 -41.5382 -29.6971 -29.6971 -29.6647 -13.6279 -13.6279 -13.6166 -8.7624 -8.0736 -8.0736 1.8135 1.8218 2.7872 3.5267 3.5267 3.7110 7.3217 7.3217 7.9450 12.9183 12.9183 13.7319 16.4030 17.8595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4943-0.4943-0.4943 ( 1904 PWs) bands (ev): -65.3635 -41.5380 -29.6944 -29.6944 -29.6944 -13.6248 -13.6248 -13.6248 -8.0640 -8.0640 -8.0640 1.8296 1.8296 1.8298 2.8809 2.8809 2.8809 7.9555 7.9555 7.9555 13.7509 13.7509 13.7509 15.6295 19.8052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0217 ev ! total energy = -350.99053576 Ry Harris-Foulkes estimate = -350.99053576 Ry estimated scf accuracy < 2.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -135.65946181 Ry hartree contribution = 86.60266176 Ry xc contribution = -76.73034938 Ry ewald contribution = -225.20160149 Ry smearing contrib. (-TS) = -0.00178485 Ry convergence has been achieved in 21 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.677E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.677E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -14.51 -0.00009862 0.00000000 0.00000000 -14.51 0.00 0.00 0.00000000 -0.00009862 0.00000000 0.00 -14.51 0.00 0.00000000 0.00000000 -0.00009862 0.00 0.00 -14.51 kinetic stress (kbar) 25662.52 0.00 0.00 0.00 25662.52 0.00 0.00 0.00 25662.52 local stress (kbar) 16246.53 -0.00 -0.00 -0.00 16246.53 -0.00 -0.00 -0.00 16246.53 nonloc. stress (kbar) -17725.58 0.00 0.00 0.00 -17725.58 0.00 0.00 0.00 -17725.58 hartree stress (kbar) 10653.75 0.00 0.00 0.00 10653.75 0.00 0.00 0.00 10653.75 exc-cor stress (kbar) 2763.09 0.00 0.00 0.00 2763.09 -0.00 0.00 -0.00 2763.09 corecor stress (kbar) -9910.81 -0.00 -0.00 -0.00 -9910.81 -0.00 -0.00 -0.00 -9910.81 ewald stress (kbar) -27704.00 0.00 -0.00 0.00 -27704.00 -0.00 -0.00 -0.00 -27704.00 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -350.9882021920 Ry enthalpy new = -350.9905357648 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0081727154 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 396.15564 a.u.^3 ( 58.70421 Ang^3 ) CELL_PARAMETERS (angstrom) 3.886479763 0.000000000 0.000000000 0.000000000 3.886479763 0.000000000 0.000000000 0.000000000 3.886479763 ATOMIC_POSITIONS (angstrom) Na 0.000000000 0.000000000 0.000000000 W 1.943239882 1.943239882 1.943239882 O 1.943239882 1.943239882 0.000000000 O 1.943239882 0.000000000 1.943239882 O 0.000000000 1.943239882 1.943239882 Writing output data file aiida.save Check: negative starting charge= -0.063488 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.063489 negative rho (up, down): 6.638E-02 0.000E+00 extrapolated charge 40.74787, renormalised to 41.00000 total cpu time spent up to now is 285.3 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.1 negative rho (up, down): 6.688E-02 0.000E+00 total cpu time spent up to now is 291.1 secs total energy = -350.98532404 Ry Harris-Foulkes estimate = -351.62961481 Ry estimated scf accuracy < 0.00337668 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-06, avg # of iterations = 3.2 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 297.7 secs total energy = -350.99069666 Ry Harris-Foulkes estimate = -350.99298854 Ry estimated scf accuracy < 0.00549930 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-06, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 302.5 secs total energy = -350.99082937 Ry Harris-Foulkes estimate = -350.99107384 Ry estimated scf accuracy < 0.00096952 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-06, avg # of iterations = 1.5 negative rho (up, down): 6.677E-02 0.000E+00 total cpu time spent up to now is 307.1 secs total energy = -350.99091087 Ry Harris-Foulkes estimate = -350.99085527 Ry estimated scf accuracy < 0.00047201 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 1.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 311.5 secs total energy = -350.99081338 Ry Harris-Foulkes estimate = -350.99091336 Ry estimated scf accuracy < 0.00059407 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 1.0 negative rho (up, down): 6.682E-02 0.000E+00 total cpu time spent up to now is 315.8 secs total energy = -350.99057374 Ry Harris-Foulkes estimate = -350.99081840 Ry estimated scf accuracy < 0.00037748 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-07, avg # of iterations = 2.1 negative rho (up, down): 6.683E-02 0.000E+00 total cpu time spent up to now is 320.6 secs total energy = -350.99066389 Ry Harris-Foulkes estimate = -350.99066345 Ry estimated scf accuracy < 0.00000394 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-09, avg # of iterations = 3.3 negative rho (up, down): 6.682E-02 0.000E+00 total cpu time spent up to now is 325.1 secs total energy = -350.99066438 Ry Harris-Foulkes estimate = -350.99066451 Ry estimated scf accuracy < 0.00000493 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-09, avg # of iterations = 1.0 negative rho (up, down): 6.683E-02 0.000E+00 total cpu time spent up to now is 329.9 secs total energy = -350.99066353 Ry Harris-Foulkes estimate = -350.99066439 Ry estimated scf accuracy < 0.00000469 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-09, avg # of iterations = 1.0 negative rho (up, down): 6.676E-02 0.000E+00 total cpu time spent up to now is 334.3 secs total energy = -350.99066182 Ry Harris-Foulkes estimate = -350.99066360 Ry estimated scf accuracy < 0.00000296 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-09, avg # of iterations = 2.0 negative rho (up, down): 6.676E-02 0.000E+00 total cpu time spent up to now is 339.3 secs total energy = -350.99066255 Ry Harris-Foulkes estimate = -350.99066251 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 343.8 secs total energy = -350.99066240 Ry Harris-Foulkes estimate = -350.99066257 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 2.5 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 348.5 secs total energy = -350.99066245 Ry Harris-Foulkes estimate = -350.99066247 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 353.1 secs total energy = -350.99066245 Ry Harris-Foulkes estimate = -350.99066245 Ry estimated scf accuracy < 5.7E-09 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 2.7 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 358.0 secs total energy = -350.99066245 Ry Harris-Foulkes estimate = -350.99066245 Ry estimated scf accuracy < 3.6E-09 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-12, avg # of iterations = 1.5 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 362.1 secs total energy = -350.99066245 Ry Harris-Foulkes estimate = -350.99066245 Ry estimated scf accuracy < 7.8E-10 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-12, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 366.8 secs total energy = -350.99066245 Ry Harris-Foulkes estimate = -350.99066245 Ry estimated scf accuracy < 2.7E-10 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-13, avg # of iterations = 2.8 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 371.9 secs total energy = -350.99066245 Ry Harris-Foulkes estimate = -350.99066245 Ry estimated scf accuracy < 4.2E-12 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 376.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1935 PWs) bands (ev): -65.2488 -41.4525 -29.5343 -29.5343 -29.5343 -13.5259 -13.5259 -13.5259 -9.9442 -9.0191 -9.0191 5.0063 5.0063 5.0063 6.8815 6.8815 6.8815 7.1858 7.1858 7.1858 9.3866 9.3866 9.3866 13.0931 14.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2477 ( 1956 PWs) bands (ev): -65.2489 -41.4523 -29.5671 -29.5329 -29.5329 -13.5443 -13.5251 -13.5251 -9.7127 -9.0064 -8.6408 3.5299 4.9516 4.9516 5.8920 5.9553 5.9553 6.6792 7.1006 7.1006 9.4284 11.1133 11.1133 14.0978 14.1396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4870 0.4870 0.0000 0.0000 k = 0.0000 0.0000-0.4953 ( 1984 PWs) bands (ev): -65.2489 -41.4521 -29.5997 -29.5315 -29.5315 -13.5623 -13.5243 -13.5243 -9.5703 -8.9937 -8.0624 1.8426 4.8108 4.8108 5.3656 5.4799 5.4799 6.4885 7.0992 7.0992 9.4715 12.5223 12.5223 14.1471 15.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2477 0.2477 ( 1967 PWs) bands (ev): -65.2489 -41.4521 -29.5655 -29.5654 -29.5315 -13.5428 -13.5359 -13.5241 -9.4691 -8.7233 -8.5528 3.5184 3.5447 4.2755 4.9310 5.5874 6.2646 6.2858 6.4591 7.2885 11.0537 11.2150 11.8889 14.7134 15.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8081 0.0971 0.0000 0.0000 0.0000 k = 0.0000 0.2477-0.4953 ( 1986 PWs) bands (ev): -65.2489 -41.4519 -29.5979 -29.5639 -29.5299 -13.5535 -13.5348 -13.5232 -9.3552 -8.6285 -8.0325 1.8527 3.4142 3.6676 4.8263 5.2111 5.9344 6.3320 6.3411 7.4415 11.1572 12.5379 13.0024 15.0698 16.7195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2745 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4953-0.4953 ( 1956 PWs) bands (ev): -65.2489 -41.4517 -29.5957 -29.5957 -29.5278 -13.5451 -13.5451 -13.5220 -9.2836 -8.0022 -8.0022 1.8595 1.8662 2.7414 4.8421 4.8421 6.0364 6.0364 6.1030 8.0175 12.5546 12.5546 13.8483 15.3325 17.5925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2477 0.2477 0.2477 ( 1953 PWs) bands (ev): -65.2489 -41.4519 -29.5642 -29.5633 -29.5633 -13.5403 -13.5338 -13.5338 -9.0502 -8.5424 -8.5424 3.5122 3.5572 3.5572 4.3193 4.3193 4.3465 7.1057 7.1057 7.4260 11.6961 12.0294 12.0294 15.7807 17.4449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2477 0.2477-0.4953 ( 1952 PWs) bands (ev): -65.2489 -41.4517 -29.5955 -29.5622 -29.5615 -13.5476 -13.5336 -13.5316 -8.8633 -8.5319 -8.0128 1.8637 3.3945 3.6097 3.6518 3.6909 4.3755 7.2108 7.2122 7.5700 11.9451 12.9292 13.1209 16.6937 17.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2477-0.4953-0.4953 ( 1972 PWs) bands (ev): -65.2489 -41.4515 -29.5939 -29.5939 -29.5605 -13.5421 -13.5421 -13.5305 -8.6945 -7.9928 -7.9928 1.8737 1.8757 2.8332 3.5780 3.5780 3.7877 7.3997 7.3997 8.0281 13.0445 13.0445 13.8670 16.5077 18.0366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4953-0.4953-0.4953 ( 1904 PWs) bands (ev): -65.2490 -41.4513 -29.5912 -29.5912 -29.5912 -13.5389 -13.5389 -13.5389 -7.9832 -7.9832 -7.9832 1.8816 1.8816 1.8987 2.9279 2.9279 2.9279 8.0388 8.0388 8.0388 13.8862 13.8862 13.8862 15.7267 19.9306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1299 ev ! total energy = -350.99066245 Ry Harris-Foulkes estimate = -350.99066245 Ry estimated scf accuracy < 2.1E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -134.96215878 Ry hartree contribution = 86.38977590 Ry xc contribution = -76.75302734 Ry ewald contribution = -225.66348243 Ry smearing contrib. (-TS) = -0.00176981 Ry convergence has been achieved in 19 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.678E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 0.00000000 atom 4 type 2 force = -0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.678E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.69 -0.00000468 0.00000000 0.00000000 -0.69 0.00 0.00 0.00000000 -0.00000468 0.00000000 0.00 -0.69 0.00 0.00000000 0.00000000 -0.00000468 0.00 0.00 -0.69 kinetic stress (kbar) 25836.39 0.00 0.00 0.00 25836.39 0.00 0.00 0.00 25836.39 local stress (kbar) 16434.05 -0.00 0.00 -0.00 16434.05 -0.00 0.00 -0.00 16434.05 nonloc. stress (kbar) -17837.61 0.00 0.00 0.00 -17837.61 0.00 0.00 0.00 -17837.61 hartree stress (kbar) 10693.08 -0.00 0.00 -0.00 10693.08 0.00 0.00 0.00 10693.08 exc-cor stress (kbar) 2777.87 0.00 0.00 0.00 2777.87 0.00 0.00 0.00 2777.87 corecor stress (kbar) -9972.48 -0.00 -0.00 -0.00 -9972.48 -0.00 -0.00 0.00 -9972.48 ewald stress (kbar) -27931.98 -0.00 -0.00 -0.00 -27931.98 -0.00 -0.00 -0.00 -27931.98 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -350.9905357648 Ry enthalpy new = -350.9906624508 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0004048844 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 396.03477 a.u.^3 ( 58.68630 Ang^3 ) CELL_PARAMETERS (angstrom) 3.886084466 0.000000000 0.000000000 0.000000000 3.886084466 0.000000000 0.000000000 0.000000000 3.886084466 ATOMIC_POSITIONS (angstrom) Na 0.000000000 0.000000000 0.000000000 W 1.943042233 1.943042233 1.943042233 O 1.943042233 1.943042233 0.000000000 O 1.943042233 0.000000000 1.943042233 O 0.000000000 1.943042233 1.943042233 Writing output data file aiida.save Check: negative starting charge= -0.063489 NEW-OLD atomic charge density approx. for the potential Check: negative/imaginary core charge= -0.000001 0.000000 Check: negative starting charge= -0.063489 negative rho (up, down): 6.676E-02 0.000E+00 extrapolated charge 40.98752, renormalised to 41.00000 total cpu time spent up to now is 430.1 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 1.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 438.6 secs total energy = -350.99064967 Ry Harris-Foulkes estimate = -351.02228456 Ry estimated scf accuracy < 0.00000823 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 3.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 444.8 secs total energy = -350.99066282 Ry Harris-Foulkes estimate = -350.99066845 Ry estimated scf accuracy < 0.00001359 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 449.8 secs total energy = -350.99066317 Ry Harris-Foulkes estimate = -350.99066375 Ry estimated scf accuracy < 0.00000240 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-09, avg # of iterations = 1.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 454.1 secs total energy = -350.99066336 Ry Harris-Foulkes estimate = -350.99066323 Ry estimated scf accuracy < 0.00000124 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-09, avg # of iterations = 1.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 458.5 secs total energy = -350.99066313 Ry Harris-Foulkes estimate = -350.99066337 Ry estimated scf accuracy < 0.00000151 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-09, avg # of iterations = 1.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 462.8 secs total energy = -350.99066253 Ry Harris-Foulkes estimate = -350.99066314 Ry estimated scf accuracy < 0.00000100 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 467.7 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 2.1E-09 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-12, avg # of iterations = 3.8 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 473.2 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-12, avg # of iterations = 1.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 478.1 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-12, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 482.8 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 5.9E-09 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-12, avg # of iterations = 3.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 488.8 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-12, avg # of iterations = 2.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 493.4 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 2.6E-11 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.1 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 497.9 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 7.1E-12 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.2 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 502.2 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 7.4E-12 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.5 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 506.5 secs total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 1.9E-12 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 6.678E-02 0.000E+00 total cpu time spent up to now is 511.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1935 PWs) bands (ev): -65.2431 -41.4482 -29.5291 -29.5291 -29.5291 -13.5216 -13.5216 -13.5216 -9.9415 -9.0161 -9.0161 5.0101 5.0101 5.0101 6.8852 6.8852 6.8852 7.1900 7.1900 7.1900 9.3913 9.3913 9.3913 13.0986 14.1384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2477 ( 1956 PWs) bands (ev): -65.2432 -41.4480 -29.5620 -29.5277 -29.5277 -13.5400 -13.5208 -13.5208 -9.7099 -9.0034 -8.6375 3.5335 4.9552 4.9552 5.8954 5.9589 5.9589 6.6827 7.1047 7.1047 9.4331 11.1187 11.1187 14.1037 14.1472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4871 0.4871 0.0000 0.0000 k = 0.0000 0.0000-0.4954 ( 1984 PWs) bands (ev): -65.2432 -41.4478 -29.5945 -29.5262 -29.5262 -13.5581 -13.5200 -13.5200 -9.5674 -8.9907 -8.0585 1.8454 4.8138 4.8138 5.3688 5.4840 5.4840 6.4919 7.1032 7.1032 9.4763 12.5284 12.5284 14.1547 15.8217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2477 0.2477 ( 1967 PWs) bands (ev): -65.2432 -41.4478 -29.5603 -29.5602 -29.5263 -13.5386 -13.5317 -13.5199 -9.4662 -8.7201 -8.5494 3.5219 3.5482 4.2786 4.9345 5.5907 6.2681 6.2893 6.4634 7.2923 11.0590 11.2205 11.8946 14.7206 15.4110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8082 0.0970 0.0000 0.0000 0.0000 k = 0.0000 0.2477-0.4954 ( 1986 PWs) bands (ev): -65.2432 -41.4476 -29.5928 -29.5587 -29.5247 -13.5492 -13.5305 -13.5189 -9.3522 -8.6252 -8.0286 1.8556 3.4166 3.6714 4.8293 5.2145 5.9378 6.3355 6.3454 7.4454 11.1626 12.5440 13.0087 15.0778 16.7255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2743 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4954-0.4954 ( 1956 PWs) bands (ev): -65.2432 -41.4474 -29.5906 -29.5906 -29.5225 -13.5409 -13.5409 -13.5177 -9.2807 -7.9982 -7.9982 1.8626 1.8688 2.7437 4.8451 4.8451 6.0398 6.0398 6.1077 8.0216 12.5607 12.5607 13.8550 15.3408 17.5985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2477 0.2477 0.2477 ( 1953 PWs) bands (ev): -65.2432 -41.4476 -29.5591 -29.5581 -29.5581 -13.5360 -13.5295 -13.5295 -9.0469 -8.5389 -8.5389 3.5155 3.5607 3.5607 4.3221 4.3221 4.3501 7.1094 7.1094 7.4299 11.7017 12.0351 12.0351 15.7866 17.4536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2477 0.2477-0.4954 ( 1952 PWs) bands (ev): -65.2432 -41.4474 -29.5904 -29.5571 -29.5563 -13.5434 -13.5293 -13.5273 -8.8600 -8.5284 -8.0088 1.8666 3.3970 3.6122 3.6553 3.6946 4.3786 7.2146 7.2160 7.5739 11.9509 12.9354 13.1272 16.6994 17.4414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2477-0.4954-0.4954 ( 1972 PWs) bands (ev): -65.2432 -41.4472 -29.5888 -29.5888 -29.5553 -13.5378 -13.5378 -13.5262 -8.6911 -7.9888 -7.9888 1.8763 1.8788 2.8355 3.5805 3.5805 3.7915 7.4036 7.4036 8.0322 13.0507 13.0507 13.8737 16.5129 18.0455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4954-0.4954-0.4954 ( 1904 PWs) bands (ev): -65.2433 -41.4470 -29.5861 -29.5861 -29.5861 -13.5347 -13.5347 -13.5347 -7.9791 -7.9791 -7.9791 1.8842 1.8842 1.9021 2.9303 2.9303 2.9303 8.0429 8.0429 8.0429 13.8930 13.8930 13.8930 15.7316 19.9369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1352 ev ! total energy = -350.99066273 Ry Harris-Foulkes estimate = -350.99066273 Ry estimated scf accuracy < 2.0E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -134.92750961 Ry hartree contribution = 86.37921042 Ry xc contribution = -76.75415725 Ry ewald contribution = -225.68643723 Ry smearing contrib. (-TS) = -0.00176906 Ry convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 6.678E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 5 type 2 force = -0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... negative rho (up, down): 6.678E-02 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 0.01 0.00000005 0.00000000 0.00000000 0.01 0.00 0.00 0.00000000 0.00000005 0.00000000 0.00 0.01 0.00 0.00000000 0.00000000 0.00000005 0.00 0.00 0.01 kinetic stress (kbar) 25845.05 0.00 0.00 0.00 25845.05 0.00 0.00 0.00 25845.05 local stress (kbar) 16443.41 0.00 0.00 0.00 16443.41 0.00 0.00 0.00 16443.41 nonloc. stress (kbar) -17843.19 0.00 0.00 0.00 -17843.19 0.00 0.00 0.00 -17843.19 hartree stress (kbar) 10695.04 -0.00 -0.00 -0.00 10695.04 -0.00 -0.00 -0.00 10695.04 exc-cor stress (kbar) 2778.60 -0.00 -0.00 -0.00 2778.60 0.00 -0.00 0.00 2778.60 corecor stress (kbar) -9975.55 0.00 0.00 0.00 -9975.55 -0.00 0.00 -0.00 -9975.55 ewald stress (kbar) -27943.35 -0.00 -0.00 -0.00 -27943.35 -0.00 -0.00 -0.00 -27943.35 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 bfgs converged in 4 scf cycles and 3 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) End of BFGS Geometry Optimization Final enthalpy = -350.9906627304 Ry Begin final coordinates new unit-cell volume = 396.03477 a.u.^3 ( 58.68630 Ang^3 ) CELL_PARAMETERS (angstrom) 3.886084466 0.000000000 0.000000000 0.000000000 3.886084466 0.000000000 0.000000000 0.000000000 3.886084466 ATOMIC_POSITIONS (angstrom) Na 0.000000000 0.000000000 0.000000000 W 1.943042233 1.943042233 1.943042233 O 1.943042233 1.943042233 0.000000000 O 1.943042233 0.000000000 1.943042233 O 0.000000000 1.943042233 1.943042233 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1549 777 241 45769 16135 2777 bravais-lattice index = 0 lattice parameter (alat) = 7.2754 a.u. unit-cell volume = 396.0348 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 41.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 360.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0) celldm(1)= 7.275446 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.009373 0.000000 0.000000 ) a(2) = ( 0.000000 1.009373 0.000000 ) a(3) = ( 0.000000 0.000000 1.009373 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.990714 0.000000 0.000000 ) b(2) = ( 0.000000 0.990714 0.000000 ) b(3) = ( 0.000000 0.000000 0.990714 ) PseudoPot. # 1 for Na read from file: ./pseudo/na_pbesol_v1.uspp.F.UPF MD5 check sum: 86b8afc3d821288aded3a771dc85b14b Pseudo is Ultrasoft, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 819 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.250 1.250 1.250 1.250 1.250 PseudoPot. # 2 for O read from file: ./pseudo/o_pbesol_v1.2.uspp.F.UPF MD5 check sum: 501638753501ef6325af9037351f7734 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 3 for W read from file: ./pseudo/w_pbesol_v1.2.uspp.F.UPF MD5 check sum: 78d6efd6ad550bd5be97e9711072ceda Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 atomic species valence mass pseudopotential Na 9.00 22.98977 Na( 1.00) O 6.00 15.99940 O ( 1.00) W 14.00 183.85000 W ( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 6C2' 6C4 3C2 i 6S4 8S6 3s_h 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 1.00 -1.00 E_g 2.00 -1.00 0.00 0.00 2.00 2.00 0.00 -1.00 2.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 1.00 0.00 -1.00 -1.00 T_2g 3.00 0.00 1.00 -1.00 -1.00 3.00 -1.00 0.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_u 2.00 -1.00 0.00 0.00 2.00 -2.00 0.00 1.00 -2.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 -1.00 0.00 1.00 1.00 T_2u 3.00 0.00 1.00 -1.00 -1.00 -3.00 1.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2 2 4 3 6C2' 5 6 14 13 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h 26 28 27 6s_d 29 30 38 37 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 Cartesian axes site n. atom positions (alat units) 1 Na tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 W tau( 2) = ( 0.5046863 0.5046863 0.5046863 ) 3 O tau( 3) = ( 0.5046863 0.5046863 0.0000000 ) 4 O tau( 4) = ( 0.5046863 0.0000000 0.5046863 ) 5 O tau( 5) = ( 0.0000000 0.5046863 0.5046863 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Na tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 W tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2476786), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.4953572), wk = 0.0937500 k( 4) = ( 0.0000000 0.2476786 0.2476786), wk = 0.3750000 k( 5) = ( 0.0000000 0.2476786 -0.4953572), wk = 0.3750000 k( 6) = ( 0.0000000 -0.4953572 -0.4953572), wk = 0.0937500 k( 7) = ( 0.2476786 0.2476786 0.2476786), wk = 0.2500000 k( 8) = ( 0.2476786 0.2476786 -0.4953572), wk = 0.3750000 k( 9) = ( 0.2476786 -0.4953572 -0.4953572), wk = 0.1875000 k( 10) = ( -0.4953572 -0.4953572 -0.4953572), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 45769 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16135 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 2040, 25) NL pseudopotentials 2.43 Mb ( 2040, 78) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.35 Mb ( 45769) G-vector shells 0.00 Mb ( 412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.11 Mb ( 2040, 100) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.03 Mb ( 78, 25) Arrays for rho mixing 11.12 Mb ( 91125, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.063492 starting charge 40.89325, renormalised to 41.00000 negative rho (up, down): 6.366E-02 0.000E+00 Starting wfc are 30 randomized atomic wfcs Writing output data file aiida.save total cpu time spent up to now is 554.8 secs per-process dynamical memory: 49.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 11.5 negative rho (up, down): 6.436E-02 0.000E+00 total cpu time spent up to now is 567.2 secs total energy = -350.33044050 Ry Harris-Foulkes estimate = -351.33897660 Ry estimated scf accuracy < 1.29064285 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 3.9 negative rho (up, down): 6.680E-02 0.000E+00 total cpu time spent up to now is 574.4 secs total energy = -350.24111420 Ry Harris-Foulkes estimate = -351.72731428 Ry estimated scf accuracy < 3.69594126 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 2.9 negative rho (up, down): 6.624E-02 0.000E+00 total cpu time spent up to now is 580.2 secs total energy = -350.98836912 Ry Harris-Foulkes estimate = -351.00723994 Ry estimated scf accuracy < 0.05315921 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 2.1 negative rho (up, down): 6.655E-02 0.000E+00 total cpu time spent up to now is 585.1 secs total energy = -350.98901530 Ry Harris-Foulkes estimate = -350.99299127 Ry estimated scf accuracy < 0.00808801 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 2.6 negative rho (up, down): 6.670E-02 0.000E+00 total cpu time spent up to now is 591.2 secs total energy = -350.99110123 Ry Harris-Foulkes estimate = -350.99139207 Ry estimated scf accuracy < 0.00074673 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 2.3 negative rho (up, down): 6.683E-02 0.000E+00 total cpu time spent up to now is 596.5 secs total energy = -350.99116684 Ry Harris-Foulkes estimate = -350.99118950 Ry estimated scf accuracy < 0.00004212 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap Maximum CPU time exceeded max_seconds = 600.00 elapsed seconds = 600.21 Writing output data file aiida.save init_run : 16.10s CPU 22.36s WALL ( 2 calls) electrons : 255.57s CPU 378.63s WALL ( 5 calls) update_pot : 30.97s CPU 43.07s WALL ( 3 calls) forces : 29.73s CPU 41.00s WALL ( 4 calls) stress : 78.65s CPU 112.31s WALL ( 4 calls) Called by init_run: wfcinit : 1.93s CPU 2.37s WALL ( 2 calls) potinit : 2.86s CPU 3.86s WALL ( 2 calls) Called by electrons: c_bands : 144.21s CPU 206.34s WALL ( 75 calls) sum_band : 62.40s CPU 97.23s WALL ( 74 calls) v_of_rho : 6.72s CPU 10.93s WALL ( 78 calls) v_h : 0.28s CPU 0.49s WALL ( 78 calls) v_xc : 7.06s CPU 11.19s WALL ( 86 calls) newd : 44.27s CPU 66.87s WALL ( 78 calls) mix_rho : 0.78s CPU 1.30s WALL ( 74 calls) Called by c_bands: init_us_2 : 4.79s CPU 6.93s WALL ( 1590 calls) cegterg : 133.70s CPU 191.66s WALL ( 750 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.17s WALL ( 740 calls) addusdens : 42.03s CPU 65.61s WALL ( 74 calls) Called by *egterg: h_psi : 80.06s CPU 116.12s WALL ( 2506 calls) s_psi : 15.86s CPU 21.90s WALL ( 2506 calls) g_psi : 0.73s CPU 1.06s WALL ( 1736 calls) cdiaghg : 4.31s CPU 6.24s WALL ( 2446 calls) cegterg:over : 14.34s CPU 20.06s WALL ( 1736 calls) cegterg:upda : 7.83s CPU 11.03s WALL ( 1736 calls) cegterg:last : 5.69s CPU 8.00s WALL ( 770 calls) Called by h_psi: h_psi:vloc : 46.96s CPU 70.14s WALL ( 2506 calls) h_psi:vnl : 32.80s CPU 45.50s WALL ( 2506 calls) add_vuspsi : 16.08s CPU 22.24s WALL ( 2506 calls) General routines calbec : 24.00s CPU 33.94s WALL ( 3326 calls) fft : 3.47s CPU 5.76s WALL ( 1337 calls) ffts : 0.10s CPU 0.17s WALL ( 152 calls) fftw : 46.17s CPU 67.20s WALL ( 111436 calls) interpolate : 0.58s CPU 0.98s WALL ( 152 calls) davcio : 0.00s CPU 0.01s WALL ( 22 calls) PWSCF : 6m53.20s CPU 10m 0.52s WALL This run was terminated on: 16:53:17 4Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ; . 39 aiida/nodes/11/20/a810-f3a6-4854-ac37-43f36e75713a/path/data-file.xml 59b6058dcaf2c8e77abdbe3b47971c73 c348a121c0ee1321d16401c5b313aee4335001e3 ? ? ;
F T F F None free 7.275445611609727E+000 7.275445611609727E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.343635369148874E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.343635369148874E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 7.343635369148874E+000 9.907144412662947E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.907144412662947E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 9.907144412662947E-001 5 3 Na 2.298977000000000E+001 na_pbesol_v1.uspp.F.UPF O 1.599940000000000E+001 o_pbesol_v1.2.uspp.F.UPF W 1.838500000000000E+002 w_pbesol_v1.2.uspp.F.UPF ./pseudo/ 48 48 T F T F 5 1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 -1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 -1 0 0 0 -1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 1 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 1 0 0 0 -1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 -1 0 0 0 1 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 4 5 0 -1 0 -1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 1 0 0 0 0 1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 -1 0 1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 1 0 -1 0 0 0 0 -1 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 3 5 4 0 0 -1 0 1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 -1 0 -1 0 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 0 0 1 0 -1 0 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 4 3 1 0 0 0 0 -1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 1 0 0 0 0 1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 -1 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 -1 0 0 0 0 1 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 3 5 0 -1 0 0 0 -1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 -1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 -1 0 0 0 1 1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 1 0 0 0 1 -1 0 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 4 5 3 0 0 -1 -1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 -1 1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 1 0 0 0 -1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 0 0 1 -1 0 0 0 1 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 1 2 5 3 4 F F 1 5.000000000000000E-001 1.000000000000000E-001 0.000000000000000E+000 2.250000000000000E+001 1.800000000000000E+002 2040 F 45769 16135 F F F F 0 3 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 F SLA PW PSX PSC F 0 T -1 5.000000000000000E-003 F F 10 0.000000000000000E+000 1 1 1 1 1 1 1 1 10 1 F 30 25 4.100000000000000E+001 4.086886448187881E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3.125000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 2.476786103165736E-001 1.875000000000000E-001 0.000000000000000E+000 0.000000000000000E+000 -4.953572206331473E-001 9.375000000000000E-002 0.000000000000000E+000 2.476786103165736E-001 2.476786103165736E-001 3.750000000000000E-001 0.000000000000000E+000 2.476786103165736E-001 -4.953572206331473E-001 3.750000000000000E-001 0.000000000000000E+000 -4.953572206331473E-001 -4.953572206331473E-001 9.375000000000000E-002 2.476786103165736E-001 2.476786103165736E-001 2.476786103165736E-001 2.500000000000000E-001 2.476786103165736E-001 2.476786103165736E-001 -4.953572206331473E-001 3.750000000000000E-001 2.476786103165736E-001 -4.953572206331473E-001 -4.953572206331473E-001 1.875000000000000E-001 -4.953572206331473E-001 -4.953572206331473E-001 -4.953572206331473E-001 3.125000000000000E-002 2040 2007 2000 2040 2003 2028 2000 2022 2022 2016 2008 ; . 40 aiida/nodes/19/ . . ? ? . . 41 aiida/nodes/19/2a/ . . ? ? . . 42 aiida/nodes/19/2a/5371-f55b-4a69-a88f-cf50f274cb55/ . . ? ? . . 43 aiida/nodes/19/2a/5371-f55b-4a69-a88f-cf50f274cb55/path/ . . ? ? . . 44 aiida/nodes/1d/ . . ? ? . . 45 aiida/nodes/1d/e0/ . . ? ? . . 46 aiida/nodes/1d/e0/9cbd-190f-4715-bc73-407387db795c/ . . ? ? . . 47 aiida/nodes/1d/e0/9cbd-190f-4715-bc73-407387db795c/path/ . . ? ? . . 48 aiida/nodes/3b/ . . ? ? . . 49 aiida/nodes/3b/18/ . . ? ? . . 50 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/ . . ? ? . . 51 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/ . . ? ? . . 52 aiida/nodes/3b/18/ca52-8fdf-41f0-bd6d-f70bb395b8e5/path/o_pbesol_v1.2.uspp.F.UPF 501638753501ef6325af9037351f7734 807ee286bfb58ec096ad1ba277bccd1177d75c62 ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.25000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.25000000000 -1.74642727000 2P 2 1 4.00 0.00000000000 1.25000000000 -0.66011640200 0 Version Number O Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 6.00000000000 Z valence -31.69976978410 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 737 Number of points in mesh 2 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 4.00 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 5.10597592724E-05 5.72289057325E-05 6.35035051415E-05 6.98853600706E-05 7.63763039030E-05 8.29782013614E-05 8.96929490432E-05 9.65224759654E-05 1.03468744119E-04 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1.25202112152E-09 1.33309768174E-09 1.41957750435E-09 1.51182869112E-09 1.61019040615E-09 1.71506030956E-09 1.82681695652E-09 1.94590739851E-09 2.07278126776E-09 2.20790658053E-09 2.35179499737E-09 2.50497055622E-09 2.66801348825E-09 2.84148991416E-09 3.02610244488E-09 3.22242434409E-09 3.43122035327E-09 3.65324549680E-09 3.88922027038E-09 4.14007980545E-09 4.40663928850E-09 4.68980412753E-09 4.99065332818E-09 5.31011509012E-09 5.64939102335E-09 6.00958022469E-09 6.39189969266E-09 6.79771605884E-09 7.22829421902E-09 7.68517770652E-09 8.16983381280E-09 8.68389706413E-09 9.22902168718E-09 9.80710469764E-09 1.04199305190E-08 1.10695672322E-08 1.17581004274E-08 1.24877701439E-08 1.32609662737E-08 1.40800965692E-08 1.49478053672E-08 1.58669324074E-08 1.68402964723E-08 1.78710574934E-08 1.89624261062E-08 2.01177965595E-08 2.13408823579E-08 2.26353979096E-08 2.40054612324E-08 2.54552557964E-08 2.69892670643E-08 2.86122734663E-08 3.03291226756E-08 3.21453278937E-08 3.40661062605E-08 3.60975778025E-08 3.82457268731E-08 4.05171401622E-08 4.29186887664E-08 4.54574965151E-08 4.81412730836E-08 5.09780530881E-08 5.39762180881E-08 5.71447880942E-08 6.04930993635E-08 6.40311546177E-08 6.77693021425E-08 7.17186373155E-08 7.58907901973E-08 8.02978706495E-08 8.49530932053E-08 8.98696545677E-08 9.50621815446E-08 1.00545575642E-07 1.06336021053E-07 1.12449943513E-07 1.18905316240E-07 1.25720680683E-07 1.32915461241E-07 1.40510601171E-07 1.48527906859E-07 1.56989951814E-07 1.65921456044E-07 1.75347308552E-07 1.85294917906E-07 1.95792188878E-07 2.06868969250E-07 2.18556776767E-07 2.30888629289E-07 2.43898957354E-07 2.57625291515E-07 2.72105361671E-07 2.87380356092E-07 3.03492864450E-07 3.20488489239E-07 3.38414204142E-07 3.57320279632E-07 3.77259852415E-07 3.98287623427E-07 4.20462798064E-07 4.43846955312E-07 4.68504228633E-07 4.94503864064E-07 5.21916885217E-07 5.50819951375E-07 5.81291756639E-07 6.13417255794E-07 6.47284348462E-07 6.82986026120E-07 7.20620437942E-07 7.60291236576E-07 8.02106118733E-07 8.46180324408E-07 8.92633645371E-07 9.41593339021E-07 9.93192632816E-07 1.04757193159E-06 1.10487935719E-06 1.16527037442E-06 1.22890897827E-06 1.29596816533E-06 1.36662843002E-06 1.44108162895E-06 1.51952919387E-06 1.60218217384E-06 1.68926398033E-06 1.78100889204E-06 1.87766402589E-06 1.97948854673E-06 2.08675743994E-06 2.19975645357E-06 2.31878988778E-06 2.44417566013E-06 2.57624971481E-06 2.71536441625E-06 2.86189119135E-06 3.01622114967E-06 3.17876489215E-06 3.34995497185E-06 3.53024764412E-06 3.72011990445E-06 3.92007670659E-06 4.13064825326E-06 4.35239106698E-06 4.58589271914E-06 4.83176985438E-06 5.09067153912E-06 5.36328043151E-06 5.65031477796E-06 5.95253064808E-06 6.27072146385E-06 6.60572328211E-06 6.95841529930E-06 7.32972128726E-06 7.72061348005E-06 8.13211411249E-06 8.56529741195E-06 9.02129445704E-06 9.50129233692E-06 1.00065426194E-05 1.05383559980E-05 1.10981161948E-05 1.16872730744E-05 1.23073541860E-05 1.29599628214E-05 1.36467864689E-05 1.43695959510E-05 1.51302554780E-05 1.59307211915E-05 1.67730527813E-05 1.76594089612E-05 1.85920635559E-05 1.95734018612E-05 2.06059317627E-05 2.16922874913E-05 2.28352356379E-05 2.40376829856E-05 2.53026816863E-05 2.66334382849E-05 2.80333180507E-05 2.95058581712E-05 3.10547678338E-05 3.26839470557E-05 3.43974802059E-05 3.61996705849E-05 3.80950157904E-05 4.00882488287E-05 4.21843313719E-05 4.43884702918E-05 4.67061290802E-05 4.91430337325E-05 5.17051960809E-05 5.43989180506E-05 5.72308045867E-05 6.02077852289E-05 6.33371206250E-05 6.66264196441E-05 7.00836592862E-05 7.37171924894E-05 7.75357735171E-05 8.15485687220E-05 8.57651764407E-05 9.01956447864E-05 9.48505003421E-05 9.97407414606E-05 1.04877891905E-04 1.10273996971E-04 1.15941657457E-04 1.21894043550E-04 1.28144924566E-04 1.34708685587E-04 1.41600354460E-04 1.48835626283E-04 1.56430881171E-04 1.64403220457E-04 1.72770479086E-04 1.81551256678E-04 1.90764945068E-04 2.00431747888E-04 2.10572710141E-04 2.21209736525E-04 2.32365628602E-04 2.44064087668E-04 2.56329772474E-04 2.69188272338E-04 2.82666177384E-04 2.96791067986E-04 3.11591545439E-04 3.27097240845E-04 3.43338834618E-04 3.60348066427E-04 3.78157741574E-04 3.96801732234E-04 4.16314986905E-04 4.36733514809E-04 4.58094381417E-04 4.80435692363E-04 5.03796565429E-04 5.28217100549E-04 5.53738349595E-04 5.80402244132E-04 6.08251561078E-04 6.37329817222E-04 6.67681231928E-04 6.99350545862E-04 7.32382989417E-04 7.66824082250E-04 8.02719491083E-04 8.40114862479E-04 8.79055585240E-04 9.19586582684E-04 9.61752025342E-04 1.00559503841E-03 1.05115735608E-03 1.09847894727E-03 1.14759758916E-03 1.19854837761E-03 1.25136321849E-03 1.30607022119E-03 1.36269303584E-03 1.42125015589E-03 1.48175406543E-03 1.54421041527E-03 1.60861693177E-03 1.67496245395E-03 1.74322564816E-03 1.81337370317E-03 1.88536092298E-03 1.95912707072E-03 2.03459566034E-03 2.11167203147E-03 2.19024122709E-03 2.27016572010E-03 2.35128285912E-03 2.43340216014E-03 2.51630225626E-03 2.59972764994E-03 2.68338512043E-03 2.76693982122E-03 2.85001105807E-03 2.93216765215E-03 3.01292290862E-03 3.09172923356E-03 3.16797207961E-03 3.24096367767E-03 3.30993596874E-03 3.37403309914E-03 3.43230326754E-03 3.48368987422E-03 3.52702200730E-03 3.56100412519E-03 3.58420494071E-03 3.59504547000E-03 3.59178607761E-03 3.57251263954E-03 3.53512158651E-03 3.47730386013E-03 3.39652771896E-03 3.29002029382E-03 3.15474777667E-03 2.98739438555E-03 2.78433965475E-03 2.54163448660E-03 2.25497529513E-03 1.91967683426E-03 1.53064303261E-03 1.08233622825E-03 5.68744441118E-04 -1.66531132990E-05 -6.80922558607E-04 -1.43171373981E-03 -2.27730068224E-03 -3.22662395995E-03 -4.28933503281E-03 -5.47584259582E-03 -6.79736065983E-03 -8.26595859616E-03 -9.89461263930E-03 -1.16972590807E-02 -1.36888486299E-02 -1.58854019052E-02 -1.83040654828E-02 -2.09631686786E-02 -2.38822796816E-02 -2.70822615700E-02 -3.05853267632E-02 -3.44150896201E-02 -3.85966161480E-02 -4.31564700393E-02 -4.81227536586E-02 -5.35251430709E-02 -5.93949153875E-02 -6.57649669905E-02 -7.26698209165E-02 -8.01456210945E-02 -8.82301117174E-02 -9.69625987440E-02 -1.06383891291E-01 -1.16536219653E-01 -1.27463126917E-01 -1.39209330597E-01 -1.51820550335E-01 -1.65343298293E-01 -1.79824626787E-01 -1.95311829824E-01 -2.11852092975E-01 -2.29492086933E-01 -2.48277499550E-01 -2.68252501331E-01 -2.89459139176E-01 -3.11936653101E-01 -3.35720711715E-01 -3.60842561448E-01 -3.87328086024E-01 -4.15196773371E-01 -4.44460587509E-01 -4.75122745499E-01 -5.07176399995E-01 -5.40603231221E-01 -5.75371953824E-01 -6.11436747808E-01 -6.48735625689E-01 -6.87188753732E-01 -7.26696747258E-01 -7.67138969432E-01 -8.08371865796E-01 -8.50227376277E-01 -8.92511473244E-01 -9.35002883311E-01 -9.77452059629E-01 -1.01958048149E+00 -1.06108036824E+00 -1.10161490480E+00 -1.14081908639E+00 -1.17830129929E+00 -1.21364576286E+00 -1.24641596374E+00 -1.27615921699E+00 -1.30241248693E+00 -1.32470959504E+00 -1.34258992790E+00 -1.35560873579E+00 -1.36334907969E+00 -1.36543543519E+00 -1.36154890136E+00 -1.35144387771E+00 -1.33496597025E+00 -1.31207075818E+00 -1.28284289858E+00 -1.24751486208E+00 -1.20648438094E+00 -1.16032944992E+00 -1.10981945752E+00 -1.05592074238E+00 -9.99794586179E-01 -9.42785378762E-01 -8.86396460222E-01 -8.32250983713E-01 -7.82035108225E-01 -7.37420981017E-01 -6.99967384781E-01 -6.70996707521E-01 -6.51448156017E-01 -6.41709025361E-01 -6.41428500275E-01 -6.49322074993E-01 -6.62979383457E-01 -6.78694160208E-01 -6.91342249481E-01 -6.94341951855E-01 -6.79740205884E-01 -6.38477424205E-01 -5.60891889197E-01 -4.37529222556E-01 -2.60319916052E-01 -2.41726426501E-02 2.71005506704E-01 6.17921228457E-01 9.99322021939E-01 1.38562259033E+00 1.73343488796E+00 1.98619737612E+00 2.07883863553E+00 1.94950175677E+00 1.56297909371E+00 9.52562376395E-01 2.92732707397E-01 -4.21616509743E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 7 Number of nonzero Dij 1 1 6.13883250348E-01 1 2 -9.47242287947E-01 2 2 -1.57459905541E+00 3 3 1.12731528688E+01 3 4 -1.50662653930E+01 4 4 1.95051006729E+01 5 5 3.42783495584E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) -2.67386703729E-01 Q_int 0.00000000000E+00 -3.10900299677E-10 -1.26494966732E-09 -2.89513399306E-09 -5.23576128950E-09 -8.32251043618E-09 -1.21924816588E-08 -1.68842488038E-08 -2.24379134710E-08 -2.88951610698E-08 -3.62993188655E-08 -4.46954160863E-08 -5.41302461620E-08 -6.46524311696E-08 -7.63124885631E-08 -8.91629002658E-08 -1.03258184211E-07 -1.18654968410E-07 -1.35412067648E-07 -1.53590562882E-07 -1.73253883452E-07 -1.94467892191E-07 -2.17300973547E-07 -2.41824124809E-07 -2.68111050553E-07 -2.96238260422E-07 -3.26285170350E-07 -3.58334207352E-07 -3.92470918012E-07 -4.28784080781E-07 -4.67365822239E-07 -5.08311737437E-07 -5.51721014482E-07 -5.97696563497E-07 -6.46345150115E-07 -6.97777533662E-07 -7.52108610201E-07 -8.09457560592E-07 -8.69948003751E-07 -9.33708155291E-07 -1.00087099172E-06 -1.07157442043E-06 -1.14596145556E-06 -1.22418040016E-06 -1.30638503461E-06 -1.39273481171E-06 -1.48339505857E-06 -1.57853718562E-06 -1.67833890284E-06 -1.78298444367E-06 -1.89266479669E-06 -2.00757794537E-06 -2.12792911631E-06 -2.25393103603E-06 -2.38580419686E-06 -2.52377713202E-06 -2.66808670036E-06 -2.81897838105E-06 -2.97670657851E-06 -3.14153493807E-06 -3.31373667255E-06 -3.49359490030E-06 -3.68140299505E-06 -3.87746494786E-06 -4.08209574183E-06 -4.29562173979E-06 -4.51838108548E-06 -4.75072411884E-06 -4.99301380558E-06 -5.24562618191E-06 -5.50895081464E-06 -5.78339127733E-06 -6.06936564304E-06 -6.36730699421E-06 -6.67766395031E-06 -7.00090121386E-06 -7.33750013537E-06 -7.68795929809E-06 -8.05279512294E-06 -8.43254249456E-06 -8.82775540913E-06 -9.23900764471E-06 -9.66689345484E-06 -1.01120282863E-05 -1.05750495219E-05 -1.10566172486E-05 -1.15574150534E-05 -1.20781508453E-05 -1.26195577074E-05 -1.31823947774E-05 -1.37674481596E-05 -1.43755318675E-05 -1.50074888003E-05 -1.56641917523E-05 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 ; . 53 aiida/nodes/41/ . . ? ? . . 54 aiida/nodes/41/48/ . . ? ? . . 55 aiida/nodes/41/48/6d48-ca6c-45be-b106-b8bba0180980/ . . ? ? . . 56 aiida/nodes/41/48/6d48-ca6c-45be-b106-b8bba0180980/path/ . . ? ? . . 57 aiida/nodes/63/ . . ? ? . . 58 aiida/nodes/63/75/ . . ? ? . . 59 aiida/nodes/63/75/220a-f725-4945-8727-8a3bfb79bbd3/ . . ? ? . . 60 aiida/nodes/63/75/220a-f725-4945-8727-8a3bfb79bbd3/path/ . . ? ? . . 61 aiida/nodes/63/75/220a-f725-4945-8727-8a3bfb79bbd3/path/na_pbesol_v1.uspp.F.UPF 86b8afc3d821288aded3a771dc85b14b 374778d2c569249fb05d3779a9b340192cc04744 ? ? ; Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.37000000000 -4.15810992400 2P 2 1 6.00 0.00000000000 1.47000000000 -2.10614758600 3S 3 0 1.00 0.00000000000 1.37000000000 -0.19882544900 0 Version Number Na Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 9.00000000000 Z valence -94.83120644910 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 819 Number of points in mesh 3 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 6.00 3S 0 1.00 0.00000000000E+00 5.20186466933E-09 1.05354151697E-08 1.60039851438E-08 2.16109926260E-08 2.73599421783E-08 3.32544270814E-08 3.92981315803E-08 4.54948331869E-08 5.18484050416E-08 5.83628183336E-08 6.50421447832E-08 7.18905591869E-08 7.89123420266E-08 8.61118821452E-08 9.34936794896E-08 1.01062347923E-07 1.08822618111E-07 1.16779340474E-07 1.24937488222E-07 1.33302160463E-07 1.41878585391E-07 1.50672123549E-07 1.59688271186E-07 1.68932663687E-07 1.78411079098E-07 1.88129441737E-07 1.98093825899E-07 2.08310459646E-07 2.18785728707E-07 2.29526180468E-07 2.40538528059E-07 2.51829654557E-07 2.63406617283E-07 2.75276652216E-07 2.87447178514E-07 2.99925803152E-07 3.12720325676E-07 3.25838743081E-07 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9.16239326567E-05 9.87603885818E-05 1.06452720362E-04 1.14744229275E-04 1.23681590862E-04 1.33315116416E-04 1.43699037199E-04 1.54891809790E-04 1.66956444666E-04 1.79960862449E-04 1.93978275046E-04 2.09087598875E-04 2.25373899493E-04 2.42928870033E-04 2.61851349038E-04 2.82247876036E-04 3.04233292537E-04 3.27931389142E-04 3.53475602279E-04 3.81009767590E-04 4.10688928806E-04 4.42680212540E-04 4.77163770148E-04 5.14333792029E-04 5.54399603963E-04 5.97586844984E-04 6.44138740495E-04 6.94317472970E-04 7.48405659348E-04 8.06707945512E-04 8.69552722150E-04 9.37293976985E-04 1.01031329042E-03 1.08902198571E-03 1.17386344992E-03 1.26531563116E-03 1.36389373454E-03 1.47015312646E-03 1.58469246380E-03 1.70815707126E-03 1.84124257512E-03 1.98469882619E-03 2.13933412447E-03 2.30601977195E-03 2.48569498391E-03 2.67937217508E-03 2.88814266238E-03 3.11318280745E-03 3.35576063486E-03 3.61724296735E-03 3.89910310705E-03 4.20292911711E-03 4.53043273966E-03 4.88345900113E-03 5.26399656281E-03 5.67418885875E-03 6.11634609763E-03 6.59295817858E-03 7.10670859427E-03 7.66048939940E-03 8.25741730777E-03 8.90085101758E-03 9.59440984036E-03 1.03419937286E-02 1.11478048105E-02 1.20163705167E-02 1.29525684290E-02 1.39616529543E-02 1.50492839440E-02 1.62215573965E-02 1.74850383536E-02 1.88467961480E-02 2.03144421232E-02 2.18961699739E-02 2.36007988541E-02 2.54378193791E-02 2.74174426800E-02 2.95506526321E-02 3.18492613819E-02 3.43259683036E-02 3.69944224501E-02 3.98692886096E-02 4.29663169814E-02 4.63024164895E-02 4.98957317013E-02 5.37657232244E-02 5.79332514351E-02 6.24206632583E-02 6.72518816259E-02 7.24524971265E-02 7.80498611609E-02 8.40731797913E-02 9.05536071934E-02 9.75243374002E-02 1.05020692722E-01 1.13080206828E-01 1.21742700148E-01 1.31050344675E-01 1.41047714786E-01 1.51781820035E-01 1.63302115133E-01 1.75660481584E-01 1.88911174460E-01 2.03110726824E-01 2.18317803170E-01 2.34592991943E-01 2.51998525916E-01 2.70597917648E-01 2.90455495681E-01 3.11635825513E-01 3.34202997572E-01 3.58219762786E-01 3.83746494578E-01 4.10839954564E-01 4.39551837899E-01 4.69927073146E-01 5.02001851110E-01 5.35801357193E-01 5.71337182989E-01 6.08604395246E-01 6.47578244170E-01 6.88210499111E-01 7.30425407980E-01 7.74115288189E-01 8.19135771944E-01 8.65300747862E-01 9.12377065212E-01 9.60079096744E-01 1.00806329229E+00 1.05592289829E+00 1.10318306872E+00 1.14929665076E+00 1.19364099381E+00 1.23551620214E+00 1.27414532848E+00 1.30867708554E+00 1.33819173156E+00 1.36171085856E+00 1.37821187288E+00 1.38664799569E+00 1.38597461780E+00 1.37518280273E+00 1.35334063092E+00 1.31964289708E+00 1.27346939567E+00 1.21445163611E+00 1.14254730712E+00 1.05812114628E+00 9.62030069578E-01 8.55709492095E-01 7.41256767218E-01 6.21506668684E-01 5.00092970981E-01 3.81489671198E-01 2.71025589223E-01 1.74867539868E-01 9.99708721715E-02 5.40033174489E-02 4.38670149930E-02 4.31390905095E-02 4.20756564889E-02 4.04053930762E-02 3.75518275030E-02 3.26612291415E-02 2.48741065779E-02 1.41337048992E-02 3.28598239971E-03 -1.52006906579E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 7 Number of nonzero Dij 1 1 -3.09470456710E+01 1 2 1.72327723975E+01 2 2 -2.08525656213E+01 3 3 -1.12968282163E+02 3 4 -1.11219198705E+02 4 4 -1.22351033282E+02 5 5 -1.23215986532E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.25000000000E+00 2 1.25000000000E+00 3 1.25000000000E+00 4 1.25000000000E+00 5 1.25000000000E+00 1 1 0 i j (l(j)) 4.43738850636E-01 Q_int 0.00000000000E+00 1.91156138766E-16 7.84103621262E-16 1.80936601844E-15 3.29928308743E-15 5.28811024881E-15 7.81212332513E-15 1.09097288146E-14 1.46215799878E-14 1.89906991105E-14 2.40626061107E-14 2.98854540250E-14 3.65101715766E-14 4.39906132553E-14 5.23837172887E-14 6.17496719143E-14 7.21520903838E-14 8.36581951509E-14 9.63390117216E-14 1.10269572664E-13 1.25529132310E-13 1.42201392692E-13 1.60374741316E-13 1.80142501358E-13 2.01603194949E-13 2.24860820218E-13 2.50025142801E-13 2.77212002569E-13 3.06543636364E-13 3.38149017567E-13 3.72164213364E-13 4.08732760642E-13 4.48006061451E-13 4.90143799072E-13 5.35314375732E-13 5.83695373098E-13 6.35474036720E-13 6.90847785661E-13 7.50024748620E-13 8.13224327899E-13 8.80677792672E-13 9.52628903056E-13 1.02933456657E-12 1.11106552865E-12 1.19810709903E-12 1.29075991571E-12 1.38934074860E-12 1.49418334479E-12 1.60563931765E-12 1.72407908189E-12 1.84989283719E-12 1.98349160263E-12 2.12530830473E-12 2.27579892180E-12 2.43544368745E-12 2.60474835641E-12 2.78424553575E-12 2.97449608502E-12 3.17609058863E-12 3.38965090448E-12 3.61583179252E-12 3.85532262741E-12 4.10884919979E-12 4.37717561039E-12 4.66110626208E-12 4.96148795468E-12 5.27921208794E-12 5.61521697818E-12 5.97049029445E-12 6.34607162046E-12 6.74305514853E-12 7.16259251259E-12 7.60589576719E-12 8.07424052017E-12 8.56896922682E-12 9.09149465375E-12 9.64330352142E-12 1.02259603342E-11 1.08411114082E-11 1.14904891057E-11 1.21759162888E-11 1.28993110020E-11 1.36626913955E-11 1.44681809027E-11 1.53180136840E-11 1.62145403506E-11 1.71602339840E-11 1.81576964635E-11 1.92096651213E-11 2.03190197391E-11 2.14887899044E-11 2.27221627466E-11 2.40224910695E-11 2.53933019035E-11 2.68383054973E-11 2.83614047717E-11 2.99667052600E-11 3.16585255601E-11 3.34414083229E-11 3.53201318069E-11 3.72997220262E-11 3.93854655235E-11 4.15829227992E-11 4.38979424317E-11 4.63366759226E-11 4.89055933058E-11 5.16114995578E-11 5.44615518529E-11 5.74632777033E-11 6.06245940333E-11 6.39538272318E-11 6.74597342367E-11 7.11515247015E-11 7.50388843014E-11 7.91319992363E-11 8.34415819927E-11 8.79788984291E-11 9.27557962528E-11 9.77847349586E-11 1.03078817306E-10 1.08651822413E-10 1.14518240550E-10 1.20693309717E-10 1.27193054105E-10 1.34034324531E-10 1.41234840940E-10 1.48813237108E-10 1.56789107620E-10 1.65183057275E-10 1.74016753019E-10 1.83312978549E-10 1.93095691718E-10 2.03390084886E-10 2.14222648372E-10 2.25621237164E-10 2.37615141045E-10 2.50235158330E-10 2.63513673381E-10 2.77484738101E-10 2.92184157613E-10 3.07649580336E-10 3.23920592681E-10 3.41038818613E-10 3.59048024314E-10 3.77994228229E-10 3.97925816744E-10 4.18893665816E-10 4.40951268836E-10 4.64154871052E-10 4.88563610894E-10 5.14239668549E-10 5.41248422162E-10 5.69658612047E-10 5.99542513325E-10 6.30976117428E-10 6.64039322900E-10 6.98816136003E-10 7.35394881603E-10 7.73868424887E-10 8.14334404443E-10 8.56895477309E-10 9.01659576584E-10 9.48740182266E-10 9.98256605968E-10 1.05033429026E-09 1.10510512336E-09 1.16270776993E-09 1.22328801895E-09 1.28699914927E-09 1.35400231410E-09 1.42446694505E-09 1.49857117705E-09 1.57650229492E-09 1.65845720298E-09 1.74464291864E-09 1.83527709139E-09 1.93058854837E-09 2.03081786791E-09 2.13621798250E-09 2.24705481275E-09 2.36360793375E-09 2.48617127569E-09 2.61505386040E-09 2.75058057564E-09 2.89309298915E-09 3.04295020441E-09 3.20052976028E-09 3.36622857684E-09 3.54046394970E-09 3.72367459528E-09 3.91632174974E-09 4.11889032428E-09 4.33189011963E-09 4.55585710290E-09 4.79135474984E-09 5.03897545599E-09 5.29934202020E-09 5.57310920418E-09 5.86096537208E-09 6.16363421415E-09 6.48187655875E-09 6.81649227734E-09 7.16832228713E-09 7.53825065644E-09 7.92720681802E-09 8.33616789589E-09 8.76616115146E-09 9.21826655517E-09 9.69361948991E-09 1.01934135932E-08 1.07189037448E-08 1.12714092082E-08 1.18523169323E-08 1.24630850232E-08 1.31052463936E-08 1.37804125991E-08 1.44902778723E-08 1.52366233622E-08 1.60213215923E-08 1.68463411466E-08 1.77137515964E-08 1.86257286789E-08 1.95845597423E-08 2.05926494698E-08 2.16525258965E-08 2.27668467359E-08 2.39384060297E-08 2.51701411398E-08 2.64651400974E-08 2.78266493304E-08 2.92580817858E-08 3.07630254694E-08 3.23452524232E-08 3.40087281627E-08 3.57576215987E-08 3.75963154675E-08 3.95294172960E-08 4.15617709292E-08 4.36984686485E-08 4.59448639115E-08 4.83065847451E-08 5.07895478253E-08 5.33999732791E-08 5.61444002445E-08 5.90297032302E-08 6.20631093118E-08 6.52522162118E-08 6.86050113051E-08 7.21298916003E-08 7.58356847443E-08 7.97316711049E-08 8.38276069850E-08 8.81337490276E-08 9.26608798718E-08 9.74203351242E-08 1.02424031714E-07 1.07684497700E-07 1.13214903609E-07 1.19029095380E-07 1.25141628993E-07 1.31567806882E-07 1.38323716207E-07 1.45426269094E-07 1.52893244933E-07 1.60743334850E-07 1.68996188459E-07 1.77672463002E-07 1.86793875022E-07 1.96383254677E-07 2.06464602842E-07 2.17063151132E-07 2.28205425018E-07 2.39919310160E-07 2.52234122156E-07 2.65180679859E-07 2.78791382459E-07 2.93100290510E-07 3.08143211117E-07 3.23957787491E-07 3.40583593091E-07 3.58062230600E-07 3.76437435966E-07 3.95755187786E-07 4.16063822299E-07 4.37414154264E-07 4.59859604048E-07 4.83456331224E-07 5.08263375019E-07 5.34342801966E-07 5.61759861121E-07 5.90583147247E-07 6.20884772353E-07 6.52740546040E-07 6.86230165086E-07 7.21437412753E-07 7.58450368314E-07 7.97361627322E-07 8.38268533175E-07 8.81273420547E-07 9.26483871308E-07 9.74012983561E-07 1.02397965447E-06 1.07650887761E-06 1.13173205551E-06 1.18978732829E-06 1.25081991910E-06 1.31498249728E-06 1.38243556015E-06 1.45334783436E-06 1.52789669784E-06 1.60626862335E-06 1.68865964478E-06 1.77527584742E-06 1.86633388326E-06 1.96206151279E-06 2.06269817452E-06 2.16849558379E-06 2.27971836217E-06 2.39664469921E-06 2.51956704806E-06 2.64879285682E-06 2.78464533734E-06 2.92746427342E-06 3.07760687051E-06 3.23544864890E-06 3.40138438277E-06 3.57582908735E-06 3.75921905667E-06 3.95201295455E-06 4.15469296155E-06 4.36776598061E-06 4.59176490465E-06 4.82724994902E-06 5.07481005240E-06 5.33506434936E-06 5.60866371857E-06 5.89629241030E-06 6.19866975735E-06 6.51655197374E-06 6.85073404557E-06 7.20205171885E-06 7.57138358923E-06 7.95965329887E-06 8.36783184587E-06 8.79694001221E-06 9.24805091607E-06 9.72229269500E-06 1.02208513267E-05 1.07449735944E-05 1.12959702040E-05 1.18752190615E-05 1.24841687183E-05 1.31243419922E-05 1.37973397759E-05 1.45048450388E-05 1.52486270350E-05 1.60305457271E-05 1.68525564359E-05 1.77167147293E-05 1.86251815615E-05 1.95802286755E-05 2.05842442824E-05 2.16397390327E-05 2.27493522920E-05 2.39158587404E-05 2.51421753083E-05 2.64313684688E-05 2.77866619034E-05 2.92114445611E-05 3.07092791294E-05 3.22839109411E-05 3.39392773358E-05 3.56795175025E-05 3.75089828259E-05 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